data_mo_MH362_1_0m
# start Validation Reply Form
_vrf_SYMM001_mo_MH362_1_0m       
;
PROBLEM: _symmetry_cell_setting is missing
RESPONSE: by DFT optimised structure model
;
_vrf_EXPT005_mo_MH362_1_0m       
;
PROBLEM: _exptl_crystal_description is missing
RESPONSE: by DFT optimised structure model
;
_vrf_DIFF003_mo_MH362_1_0m       
;
PROBLEM: _diffrn_measurement_device_type is missing
RESPONSE: by DFT optimised structure model
;
_vrf_ATOM007_mo_MH362_1_0m       
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: by DFT optimised structure model
;
_vrf_GEOM006_mo_MH362_1_0m       
;
PROBLEM: _geom_angle_atom_site_label_2 is missing
RESPONSE: by DFT optimised structure model
;
_vrf_GEOM007_mo_MH362_1_0m       
;
PROBLEM: _geom_angle_atom_site_label_3 is missing
RESPONSE: by DFT optimised structure model
;
_vrf_PLAT029_mo_MH362_1_0m       
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.000 Why?
RESPONSE: by DFT optimised structure model
;
_vrf_PLAT183_mo_MH362_1_0m       
;
PROBLEM: Missing _cell_measurement_reflns_used Value ....     Please Do !
RESPONSE: by DFT optimised structure model
;
_vrf_PLAT184_mo_MH362_1_0m       
;
PROBLEM: Missing _cell_measurement_theta_min Value ......     Please Do !
RESPONSE: by DFT optimised structure model
;
_vrf_PLAT185_mo_MH362_1_0m       
;
PROBLEM: Missing _cell_measurement_theta_max Value ......     Please Do !
RESPONSE: by DFT optimised structure model
;
_vrf_PLAT197_mo_MH362_1_0m       
;
PROBLEM: Missing _cell_measurement_temperature Datum ....     Please Add
RESPONSE: by DFT optimised structure model
;
_vrf_PLAT198_mo_MH362_1_0m       
;
PROBLEM: Missing _diffrn_ambient_temperature   Datum ....     Please Add
RESPONSE: by DFT optimised structure model
;
_vrf_PLAT699_mo_MH362_1_0m       
;
PROBLEM: Missing _exptl_crystal_description Value .......     Please Do !
RESPONSE: by DFT optimised structure model
;
_vrf_PLAT880_mo_MH362_1_0m       
;
PROBLEM: No datum for _diffrn_reflns_number supplied ....     Please Do !
RESPONSE: by DFT optimised structure model
;
_vrf_PLAT881_mo_MH362_1_0m       
;
PROBLEM: No Datum for _diffrn_reflns_av_R_equivalents ...     Please Do !
RESPONSE: by DFT optimised structure model
;
_vrf_PLAT005_mo_MH362_1_0m       
;
PROBLEM: No Embedded Refinement Details Found  in the CIF     Please Do !
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             2020-09-17
_audit_update_record             2020-09-17
_chemical_formula_sum            'Cu S4 O16 B2'
_chemical_name_common            
;
alpha-Copper(II) Borosulfate
;
_chemical_formula_weight         469.422
_refine_ls_R_factor_all          0.026
_cell_length_a                   7.6727
_cell_length_b                   8.4491
_cell_length_c                   9.6471
_cell_angle_alpha                90.00()
_cell_angle_beta                 116.289
_cell_angle_gamma                90.00()
_cell_volume                     560.7(0)
_cell_formula_units_Z            2
_symmetry_int_tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  -P_2ybc

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 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 0.0000 0.0000 1.000 2 a ? d ? ?
S1 S 0.0654 -0.0792 0.3543 1.000 4 e ? d ? ?
S2 S 0.4327 0.1608 0.1378 1.000 4 e ? d ? ?
O11 O -0.1412 0.0093 0.3021 1.000 4 e ? d ? ?
O12 O 0.1108 -0.0750 0.2173 1.000 4 e ? d ? ?
O13 O 0.0704 -0.2346 0.4290 1.000 4 e ? d ? ?
O14 O -0.2117 -0.0473 -0.4741 1.000 4 e ? d ? ?
O21 O -0.4520 0.0691 0.2973 1.000 4 e ? d ? ?
O22 O -0.4428 0.2180 0.0672 1.000 4 e ? d ? ?
O23 O -0.3474 -0.2032 0.2940 1.000 4 e ? d ? ?
O24 O 0.2612 0.0596 0.0288 1.000 4 e ? d ? ?
B1 B -0.2880 -0.0417 0.3541 1.000 4 e ? d ? ?


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 O1 . 4_544 2.4728 no
Cu1 O1 . 2 2.4728 no
Cu1 O1 . 3 1.9846 no
Cu1 O1 . . 1.9630 no
