data_mo_PN259_0m
# start Validation Reply Form
_vrf_SYMM001_mo_PN259_0m         
;
PROBLEM: _symmetry_cell_setting is missing
RESPONSE: by DFT optimised structure model
;
_vrf_EXPT005_mo_PN259_0m         
;
PROBLEM: _exptl_crystal_description is missing
RESPONSE: by DFT optimised structure model
;
_vrf_DIFF003_mo_PN259_0m         
;
PROBLEM: _diffrn_measurement_device_type is missing
RESPONSE: by DFT optimised structure model
;
_vrf_PLAT029_mo_PN259_0m         
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.000 Why?
RESPONSE: by DFT optimised structure model
;
_vrf_PLAT183_mo_PN259_0m         
;
PROBLEM: Missing _cell_measurement_reflns_used Value ....     Please Do !
RESPONSE: by DFT optimised structure model
;
_vrf_PLAT184_mo_PN259_0m         
;
PROBLEM: Missing _cell_measurement_theta_min Value ......     Please Do !
RESPONSE: by DFT optimised structure model
;
_vrf_PLAT185_mo_PN259_0m         
;
PROBLEM: Missing _cell_measurement_theta_max Value ......     Please Do !
RESPONSE: by DFT optimised structure model
;
_vrf_PLAT197_mo_PN259_0m         
;
PROBLEM: Missing _cell_measurement_temperature Datum ....     Please Add
RESPONSE: by DFT optimised structure model
;
_vrf_PLAT198_mo_PN259_0m         
;
PROBLEM: Missing _diffrn_ambient_temperature   Datum ....     Please Add
RESPONSE: by DFT optimised structure model
;
_vrf_PLAT699_mo_PN259_0m         
;
PROBLEM: Missing _exptl_crystal_description Value .......     Please Do !
RESPONSE: by DFT optimised structure model
;
_vrf_PLAT701_mo_PN259_0m         
;
PROBLEM: Bond    Calc  1.9480(13), Rep  2.0656(19), Dev..      90.46 Sigma
RESPONSE: by DFT optimised structure model
;
_vrf_PLAT702_mo_PN259_0m         
;
PROBLEM: Angle   Calc    19.26(1), Rep   177.95(7), Dev..   15869.00 Sigma
RESPONSE: by DFT optimised structure model
;
_vrf_PLAT880_mo_PN259_0m         
;
PROBLEM: No datum for _diffrn_reflns_number supplied ....     Please Do !
RESPONSE: by DFT optimised structure model
;
_vrf_PLAT881_mo_PN259_0m         
;
PROBLEM: No Datum for _diffrn_reflns_av_R_equivalents ...     Please Do !
RESPONSE: by DFT optimised structure model
;
_vrf_PLAT005_mo_PN259_0m         
;
PROBLEM: No Embedded Refinement Details Found  in the CIF     Please Do !
RESPONSE: by DFT optimised structure model
;
_vrf_PLAT732_mo_PN259_0m         
;
PROBLEM: Angle   Calc   108.42(2), Rep  110.14(12) ......       6.00 s.u.-R
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           SHELXL-2014/7
_audit_creation_date             2021-04-08
_audit_update_record             2021-04-08
_chemical_formula_sum            'Cu S4 O16 B2'
_chemical_formula_weight         469.422
_refine_ls_R_factor_all          0.029
_cell_length_a                   17.662(8)
_cell_length_b                   5.3362(30)
_cell_length_c                   14.541(10)
_cell_angle_alpha                90.000
_cell_angle_beta                 125.056(12)
_cell_angle_gamma                90.000
_cell_volume                     1121.8(11)
_cell_formula_units_Z            4
_symmetry_int_tables_number      15
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_space_group_name_Hall  -C_2yc

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+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 0.0000 0.4478 0.2500 1.000 4 e ? d Uani 0.00730(7)
S1 S 0.1269 -0.4226 0.1613 1.000 8 f ? d Uani 0.00747(7)
S2 S -0.1388 -0.0420 0.0883 1.000 8 f ? d Uani 0.00705(7)
O11 O 0.0750 -0.1988 0.0949 1.000 8 f ? d Uani 0.0162(2)
O12 O 0.0833 0.4068 0.2039 1.000 8 f ? d Uani 0.0140(2)
O13 O 0.1474 0.3966 0.0906 1.000 8 f ? d Uani 0.0101(2)
O14 O 0.2691 0.1403 0.2344 1.000 8 f ? d Uani 0.01002(19)
O21 O -0.0724 -0.2575 0.1335 1.000 8 f ? d Uani 0.0152(2)
O22 O -0.1000 0.2166 0.1062 1.000 8 f ? d Uani 0.0164(2)
O23 O -0.1980 -0.0441 0.1400 1.000 8 f ? d Uani 0.0107(2)
O24 O 0.2157 0.0716 0.0441 1.000 8 f ? d Uani 0.00922(18)
B1 B 0.2340 0.2670 0.1271 1.000 8 f ? d Uani 0.0074(3)



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 O12 . . 2.0656(19) no
Cu1 O12 . 2_655 2.0656(19) no
Cu1 O22 . 5_455 2.1174(14) no
Cu1 O22 . 6_655 2.1174(14) no
Cu1 O21 . 6_655 2.1184(13) no
Cu1 O21 . 5_455 2.1184(13) no
S1 O11 . . 1.4267(12) no
S1 O12 . 1_545 1.4534(17) no
S1 O13 . 1_545 1.5388(16) no
S1 O14 . 6_645 1.5821(11) no
S2 O21 . . 1.4350(13) no
S2 O22 . 1_565 1.4362(13) no
S2 O23 . . 1.5351(19) no
S2 O24 . 7_665 1.5639(14) no
O12 S1 . 1_565 1.4534(17) no
O13 B1 . . 1.4736(21) no
O13 S1 . 1_565 1.5388(16) no
O14 B1 . . 1.4808(22) no
O14 S1 . 6_655 1.5821(11) no
O21 Cu1 . 5_545 2.1184(13) no
O22 S2 . 1_545 1.4362(13) no
O22 Cu1 . 5_545 2.1174(14) no
O23 B1 . . 1.4991(24) no
O24 B1 . . 1.5011(21) no
O24 S2 . 7_665 1.5639(14) 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
O12 Cu1 O12 . . 2_655 177.95(7) no
O12 Cu1 O22 . . 5_455 89.04(6) no
O12 Cu1 O22 2_655 . 5_455 89.58(6) no
O12 Cu1 O22 . . 6_655 89.58(6) no
O12 Cu1 O22 2_655 . 6_655 89.04(6) no
O22 Cu1 O22 5_455 . 6_655 94.56(5) no
O12 Cu1 O21 . . 6_655 86.76(5) no
O12 Cu1 O21 2_655 . 6_655 94.67(6) no
O22 Cu1 O21 5_455 . 6_655 175.52(4) no
O22 Cu1 O21 6_655 . 6_655 86.95(5) no
O12 Cu1 O21 . . 5_455 94.67(6) no
O12 Cu1 O21 2_655 . 5_455 86.76(5) no
O22 Cu1 O21 5_455 . 5_455 86.95(5) no
O22 Cu1 O21 6_655 . 5_455 175.52(4) no
O21 Cu1 O21 6_655 . 5_455 91.87(4) no
O11 S1 O12 . . 1_545 116.89(7) no
O11 S1 O13 . . 1_545 108.36(7) no
O12 S1 O13 1_545 . 1_545 108.45(8) no
O11 S1 O14 . . 6_645 113.34(7) no
O12 S1 O14 1_545 . 6_645 107.60(8) no
O13 S1 O14 1_545 . 6_645 100.93(6) no
O21 S2 O22 . . 1_565 115.76(7) no
O21 S2 O23 . . . 110.79(8) no
O22 S2 O23 1_565 . . 106.89(9) no
O21 S2 O24 . . 7_665 110.45(6) no
O22 S2 O24 1_565 . 7_665 107.97(7) no
O23 S2 O24 . . 7_665 104.30(7) no
S1 O12 Cu1 1_565 . . 138.08(10) no
B1 O13 S1 . . 1_565 127.99(11) no
B1 O14 S1 . . 6_655 131.48(9) no
S2 O21 Cu1 . . 5_545 154.94(8) no
S2 O22 Cu1 1_545 . 5_545 146.21(8) no
B1 O23 S2 . . . 130.14(13) no
B1 O24 S2 . . 7_665 131.86(9) no
O13 B1 O14 . . . 110.14(12) no
O13 B1 O23 . . . 108.24(15) no
O14 B1 O23 . . . 111.00(12) no
O13 B1 O24 . . . 108.70(12) no
O14 B1 O24 . . . 108.06(11) no
O23 B1 O24 . . . 110.68(12) no
