data_CuB2S4O16
# start Validation Reply Form
_vrf_SYMM001_CuB2S4O16           
;
PROBLEM: _symmetry_cell_setting is missing
RESPONSE: by DFT optimised structure model
;
_vrf_EXPT005_CuB2S4O16           
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PROBLEM: _exptl_crystal_description is missing
RESPONSE: by DFT optimised structure model
;
_vrf_DIFF003_CuB2S4O16           
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PROBLEM: _diffrn_measurement_device_type is missing
RESPONSE: by DFT optimised structure model
;
_vrf_PLAT029_CuB2S4O16           
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PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.000 Why?
RESPONSE: by DFT optimised structure model
;
_vrf_PLAT043_CuB2S4O16           
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PROBLEM: Calculated and Reported Mol. Weight Differ by ..      31.78 Check
RESPONSE: by DFT optimised structure model
;
_vrf_PLAT075_CuB2S4O16           
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PROBLEM: Occupancy      2.000 Greater Than 1.0 for ......          CU1
RESPONSE: by DFT optimised structure model
;
_vrf_PLAT183_CuB2S4O16           
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PROBLEM: Missing _cell_measurement_reflns_used Value ....     Please Do !
RESPONSE: by DFT optimised structure model
;
_vrf_PLAT184_CuB2S4O16           
;
PROBLEM: Missing _cell_measurement_theta_min Value ......     Please Do !
RESPONSE: by DFT optimised structure model
;
_vrf_PLAT185_CuB2S4O16           
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PROBLEM: Missing _cell_measurement_theta_max Value ......     Please Do !
RESPONSE: by DFT optimised structure model
;
_vrf_PLAT197_CuB2S4O16           
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PROBLEM: Missing _cell_measurement_temperature Datum ....     Please Add
RESPONSE: by DFT optimised structure model
;
_vrf_PLAT198_CuB2S4O16           
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PROBLEM: Missing _diffrn_ambient_temperature   Datum ....     Please Add
RESPONSE: by DFT optimised structure model
;
_vrf_PLAT699_CuB2S4O16           
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PROBLEM: Missing _exptl_crystal_description Value .......     Please Do !
RESPONSE: by DFT optimised structure model
;
_vrf_PLAT701_CuB2S4O16           
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PROBLEM: Bond    Calc 1.99700(10), Rep  2.0220(13), Dev..     250.00 Sigma
RESPONSE: by DFT optimised structure model
;
_vrf_PLAT702_CuB2S4O16           
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PROBLEM: Angle   Calc   120.96(1), Rep    91.38(4), Dev..    2958.00 Sigma
RESPONSE: by DFT optimised structure model
;
_vrf_PLAT880_CuB2S4O16           
;
PROBLEM: No datum for _diffrn_reflns_number supplied ....     Please Do !
RESPONSE: by DFT optimised structure model
;
_vrf_PLAT881_CuB2S4O16           
;
PROBLEM: No Datum for _diffrn_reflns_av_R_equivalents ...     Please Do !
RESPONSE: by DFT optimised structure model
;
_vrf_PLAT731_CuB2S4O16           
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PROBLEM: Bond    Calc 1.60280(10), Rep   1.5676(9) ......          9 su-Rat
RESPONSE: by DFT optimised structure model
;
# Added during the CSD deposition process: Tuesday 26 October 2021 07:55 PM
# end Validation Reply Form

_audit_creation_method           'Olex2 1.2'
_audit_creation_date             2021-04-08
_audit_update_record             2021-04-08
_chemical_formula_sum            'B2 Cu O16 S4'
_chemical_name_common            
;
Cupperborosulfate

;
_chemical_name_systematic        
;
CuB2S4O16

;
_chemical_formula_weight         469.400
_refine_ls_R_factor_all          0.043
_cell_length_a                   5.2917(3)
_cell_length_b                   7.3594(3)
_cell_length_c                   8.0350(5)
_cell_angle_alpha                73.478(3)
_cell_angle_beta                 71.050(2)
_cell_angle_gamma                86.133(2)
_cell_volume                     283.6(0)
_cell_formula_units_Z            1
_symmetry_int_tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  -P_1

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Cu ? ?
S ? ?
O ? ?
B ? ?


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
Cu1 Cu 0.5000 0.5000 0.5000 1.000 1 h ? d Uani 0.00599(6)
S2 S 0.2129 -0.4919 0.2069 1.000 2 i ? d Uani 0.00500(6)
S1 S -0.4126 -0.0793 0.2559 1.000 2 i ? d Uani 0.00598(6)
O21 O 0.4140 0.4217 0.3056 1.000 2 i ? d Uani 0.00822(17)
O23 O 0.1999 0.3740 0.0840 1.000 2 i ? d Uani 0.00763(17)
O121 O 0.3288 -0.2943 0.0588 1.000 2 i ? d Uani 0.00737(17)
O11 O 0.3964 -0.2410 0.3955 1.000 2 i ? d Uani 0.00996(19)
O13 O 0.3835 0.0822 0.2117 1.000 2 i ? d Uani 0.00956(18)
O111 O -0.2767 -0.1388 0.0691 1.000 2 i ? d Uani 0.00895(18)
O22 O -0.0625 -0.4581 0.3150 1.000 2 i ? d Uani 0.01053(19)
O12 O -0.2002 -0.0148 0.3093 1.000 2 i ? d Uani 0.0155(2)
B1 B -0.3886 -0.2229 -0.0386 1.000 2 i ? d Uani 0.0073(2)



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O21 . . 2.0220(13) no
Cu1 O21 . 2_666 2.0220(13) no
Cu1 O11 . 2_666 1.9811(10) no
Cu1 O11 . . 1.9811(10) no
Cu1 O22 . 1_655 2.3344(9) no
Cu1 O22 . 2_566 2.3344(9) no
S2 O21 . . 1.4606(12) no
S2 O23 . . 1.5574(14) no
S2 O121 . . 1.5676(9) no
S2 O22 . . 1.4328(10) no
S1 O11 . . 1.492(1) no
S1 O13 . . 1.5385(11) no
S1 O111 . . 1.5584(13) no
S1 O12 . . 1.4288(15) no
O23 B1 . 2_665 1.5055(18) no
O121 B1 . . 1.4978(17) no
O13 B1 . 2_675 1.4843(17) no
O111 B1 . . 1.4933(24) no
O22 Cu1 . 1_455 2.3344(9) no
B1 O23 . 2_665 1.5055(18) no
B1 O13 . 2_675 1.4843(17) no
Cu1 O22 . 1_665 2.2946(1) no
Cu1 O11 . 2_656 1.9713(1) no
Cu1 O11 . 1_565 1.9713(1) no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O21 Cu1 O21 2_666 . . 180.00 no
O21 Cu1 O22 2_666 . 1_655 91.38(4) no
O21 Cu1 O22 . . 1_655 88.62(4) no
O21 Cu1 O22 2_666 . 2_566 88.62(4) no
O21 Cu1 O22 . . 2_566 91.38(4) no
O11 Cu1 O21 2_666 . 2_666 90.26(5) no
O11 Cu1 O21 . . 2_666 89.74(5) no
O11 Cu1 O21 2_666 . . 89.74(5) no
O11 Cu1 O21 . . . 90.26(5) no
O11 Cu1 O11 . . 2_666 179.99(0) no
O11 Cu1 O22 . . 1_655 93.08(4) no
O11 Cu1 O22 2_666 . 1_655 86.92(4) no
O11 Cu1 O22 . . 2_566 86.92(4) no
O11 Cu1 O22 2_666 . 2_566 93.08(4) no
O22 Cu1 O22 2_566 . 1_655 180.00 no
O21 S2 O23 . . . 107.32(6) no
O21 S2 O121 . . . 110.05(6) no
O23 S2 O121 . . . 104.80(6) no
O22 S2 O21 . . . 117.50(7) no
O22 S2 O23 . . . 109.45(7) no
O22 S2 O121 . . . 107.01(6) no
O11 S1 O13 . . . 103.22(6) no
O11 S1 O111 . . . 108.52(6) no
O13 S1 O111 . . . 106.47(6) no
O12 S1 O11 . . . 117.60(7) no
O12 S1 O13 . . . 111.37(7) no
O12 S1 O111 . . . 109.02(7) no
S2 O21 Cu1 . . . 131.81(7) no
B1 O23 S2 2_665 . . 129.61(10) no
B1 O121 S2 . . . 129.50(9) no
S1 O11 Cu1 . . . 132.57(7) no
B1 O13 S1 2_675 . . 130.35(10) no
B1 O111 S1 . . . 132.0(1) no
S2 O22 Cu1 . . 1_455 167.13(7) no
O121 B1 O23 . . 2_665 112.60(12) no
O13 B1 O23 2_675 . 2_665 108.65(11) no
O13 B1 O121 2_675 . . 109.94(11) no
O13 B1 O111 2_675 . . 108.03(11) no
O111 B1 O23 . . 2_665 104.40(11) no
O111 B1 O121 . . . 112.96(12) no
