#------------------------------------------------------------------------------
#$Date: 2021-09-06 12:04:47 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268516 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/84/7128476.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7128476
loop_
_publ_author_name
'Zhang, Mengsi'
'Cui, Meiyan'
'Zhao, Zhiying'
'Huang, Xing'
'He, Zhangzhen'
_publ_section_title
;
 A spin-1/2 gapped compound
 CdCu₂(SeO₃)₂Cl₂ with a ladder
 structure.
;
_journal_issue                   56
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6923
_journal_page_last               6926
_journal_paper_doi               10.1039/d1cc02243a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         '0.25(Cd4 Cl8 Cu8 O24 Se8)'
_chemical_formula_sum            'Cd Cl2 Cu2 O6 Se2'
_chemical_formula_weight         564.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_primary     dual
_audit_creation_date             2019-08-26
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2020-06-11 deposited with the CCDC.	2021-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.547(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9190(5)
_cell_length_b                   9.6321(3)
_cell_length_c                   7.8264(2)
_cell_measurement_reflns_used    3588
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.8290
_cell_measurement_theta_min      3.3900
_cell_volume                     796.65(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00  65.00   0.50    5.00    --  -25.00  45.00   0.00  360
  2  ω   -115.00  25.00   0.50    5.00    --  -25.00  45.00  90.00  280
  3  ω   -115.00 -35.00   0.50    5.00    --  -25.00  45.00 180.00  160
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0360887000
_diffrn_orient_matrix_UB_12      0.0678580000
_diffrn_orient_matrix_UB_13      0.0058365000
_diffrn_orient_matrix_UB_21      -0.0833575000
_diffrn_orient_matrix_UB_22      0.0278384000
_diffrn_orient_matrix_UB_23      0.0017326000
_diffrn_orient_matrix_UB_31      0.0189387000
_diffrn_orient_matrix_UB_32      -0.0066057000
_diffrn_orient_matrix_UB_33      0.0668299000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3237
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.402
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    17.730
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    4.705
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.602
_refine_diff_density_min         -1.031
_refine_diff_density_rms         0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         910
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0191
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0250P)²+2.1100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0476
_refine_ls_wR_factor_ref         0.0481
_reflns_Friedel_coverage         0.000
_reflns_number_gt                864
_reflns_number_total             910
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc02243a2.cif
_cod_data_source_block           cdcuseocl
_cod_depositor_comments          'Adding full bibliography for 7128476.cif.'
_cod_database_code               7128476
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C11 H10 N O'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.618
_shelx_estimated_absorpt_t_min   0.471
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.575
_oxdiff_exptl_absorpt_empirical_full_min 0.622
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.0000 -0.03201(3) 0.2500 0.01293(11) Uani 1 2 d S T P . .
Se1 Se -0.33709(3) -0.03944(3) -0.02895(4) 0.00662(10) Uani 1 1 d . . . . .
Cu1 Cu -0.27765(4) 0.25128(4) 0.17565(5) 0.00929(12) Uani 1 1 d . . . . .
Cl1 Cl 0.03050(8) 0.17672(8) 0.05646(11) 0.01353(18) Uani 1 1 d . . . . .
O1 O -0.2723(2) 0.1240(2) -0.0184(3) 0.0123(5) Uani 1 1 d . . . . .
O2 O -0.2056(2) -0.1160(2) 0.1501(3) 0.0110(5) Uani 1 1 d . . . . .
O3 O -0.3439(2) -0.0984(2) -0.2341(3) 0.0134(5) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cd Cd -0.8080 1.2020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3200 1.2650 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0930 2.2260 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 Cd1 Cu1 109.700(15) 4_445 3_545 ?
Cl1 Cd1 Cu1 49.937(19) 5 3_545 ?
Cl1 Cd1 Cu1 49.937(19) 6_556 4_445 ?
Cl1 Cd1 Cu1 92.377(19) . 3_545 ?
Cl1 Cd1 Cu1 92.17(2) 6_556 3_545 ?
Cl1 Cd1 Cu1 146.601(19) . 4_445 ?
Cl1 Cd1 Cu1 146.60(2) 2 3_545 ?
Cl1 Cd1 Cu1 92.377(19) 2 4_445 ?
Cl1 Cd1 Cu1 92.17(2) 5 4_445 ?
Cl1 Cd1 Cl1 157.18(3) 2 5 ?
Cl1 Cd1 Cl1 116.52(4) 5 6_556 ?
Cl1 Cd1 Cl1 83.05(3) 2 6_556 ?
Cl1 Cd1 Cl1 83.05(3) . 5 ?
Cl1 Cd1 Cl1 80.88(4) . 2 ?
Cl1 Cd1 Cl1 157.18(3) . 6_556 ?
O2 Cd1 Cu1 29.10(6) 2 3_545 ?
O2 Cd1 Cu1 29.10(6) . 4_445 ?
O2 Cd1 Cu1 118.45(6) 2 4_445 ?
O2 Cd1 Cu1 118.45(6) . 3_545 ?
O2 Cd1 Cl1 80.31(6) . 5 ?
O2 Cd1 Cl1 118.11(6) . . ?
O2 Cd1 Cl1 93.11(6) . 2 ?
O2 Cd1 Cl1 78.77(6) 2 5 ?
O2 Cd1 Cl1 118.11(6) 2 2 ?
O2 Cd1 Cl1 93.11(6) 2 . ?
O2 Cd1 Cl1 78.77(6) . 6_556 ?
O2 Cd1 Cl1 80.31(6) 2 6_556 ?
O2 Cd1 O2 139.62(11) . 2 ?
Cu1 Se1 Cu1 102.555(9) . 4_445 ?
O1 Se1 Cu1 34.68(7) . . ?
O1 Se1 Cu1 122.05(8) . 4_445 ?
O2 Se1 Cu1 31.96(8) . 4_445 ?
O2 Se1 Cu1 93.53(8) . . ?
O2 Se1 O1 97.63(11) . . ?
O3 Se1 Cu1 133.87(8) . . ?
O3 Se1 Cu1 115.57(8) . 4_445 ?
O3 Se1 O1 100.17(11) . . ?
O3 Se1 O2 105.04(11) . . ?
Se1 Cu1 Cd1 125.876(14) . 3_455 ?
Se1 Cu1 Cd1 63.073(9) 4_455 3_455 ?
Se1 Cu1 Se1 156.215(15) . 4_455 ?
Cu1 Cu1 Cd1 128.024(19) 7_455 3_455 ?
Cu1 Cu1 Se1 68.414(14) 7_455 . ?
Cu1 Cu1 Se1 126.37(2) 7_455 4_455 ?
Cl1 Cu1 Cd1 128.32(2) 2 3_455 ?
Cl1 Cu1 Cd1 46.563(17) 7_455 3_455 ?
Cl1 Cu1 Se1 93.67(2) 2 . ?
Cl1 Cu1 Se1 68.368(19) 2 4_455 ?
Cl1 Cu1 Se1 88.20(2) 7_455 . ?
Cl1 Cu1 Se1 108.02(2) 7_455 4_455 ?
Cl1 Cu1 Cu1 94.59(2) 2 7_455 ?
Cl1 Cu1 Cu1 91.90(2) 7_455 7_455 ?
Cl1 Cu1 Cl1 173.49(4) 7_455 2 ?
O1 Cu1 Cd1 140.03(7) . 3_455 ?
O1 Cu1 Cd1 101.60(7) 7_455 3_455 ?
O1 Cu1 Se1 155.42(7) . 4_455 ?
O1 Cu1 Se1 91.36(6) 7_455 4_455 ?
O1 Cu1 Se1 30.05(7) . . ?
O1 Cu1 Se1 106.46(6) 7_455 . ?
O1 Cu1 Cu1 38.74(7) . 7_455 ?
O1 Cu1 Cu1 38.23(6) 7_455 7_455 ?
O1 Cu1 Cl1 96.03(8) 7_455 2 ?
O1 Cu1 Cl1 93.59(8) . 7_455 ?
O1 Cu1 Cl1 91.13(8) . 2 ?
O1 Cu1 Cl1 89.40(8) 7_455 7_455 ?
O1 Cu1 O1 76.97(10) . 7_455 ?
O2 Cu1 Cd1 35.86(7) 4_455 3_455 ?
O2 Cu1 Se1 150.60(7) 4_455 . ?
O2 Cu1 Se1 27.76(7) 4_455 4_455 ?
O2 Cu1 Cu1 139.24(7) 4_455 7_455 ?
O2 Cu1 Cl1 82.12(7) 4_455 7_455 ?
O2 Cu1 Cl1 93.28(7) 4_455 2 ?
O2 Cu1 O1 175.38(10) 4_455 . ?
O2 Cu1 O1 101.16(10) 4_455 7_455 ?
O2 Cu1 O3 92.99(10) 4_455 6_556 ?
O3 Cu1 Cd1 85.89(8) 6_556 3_455 ?
O3 Cu1 Se1 104.33(7) 6_556 4_455 ?
O3 Cu1 Se1 58.51(7) 6_556 . ?
O3 Cu1 Cu1 126.92(7) 6_556 7_455 ?
O3 Cu1 Cl1 85.82(8) 6_556 7_455 ?
O3 Cu1 Cl1 89.84(8) 6_556 2 ?
O3 Cu1 O1 164.31(9) 6_556 7_455 ?
O3 Cu1 O1 88.41(9) 6_556 . ?
Cd1 Cl1 Cd1 96.95(3) . 5 ?
Cd1 Cl1 Cu1 117.91(3) 5 2 ?
Cd1 Cl1 Cu1 98.14(3) . 2 ?
Cd1 Cl1 Cu1 99.71(3) . 7_455 ?
Cd1 Cl1 Cu1 83.50(2) 5 7_455 ?
Cu1 Cl1 Cu1 150.05(3) 7_455 2 ?
Se1 O1 Cu1 115.27(12) . . ?
Se1 O1 Cu1 140.14(13) . 7_455 ?
Cu1 O1 Cu1 103.03(10) . 7_455 ?
Se1 O2 Cd1 122.98(12) . . ?
Se1 O2 Cu1 120.28(13) . 4_445 ?
Cu1 O2 Cd1 115.04(11) 4_445 . ?
Se1 O3 Cu1 139.20(14) . 6 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 Cu1 3.6257(5) 4_445 ?
Cd1 Cu1 3.6257(4) 3_545 ?
Cd1 Cl1 2.6497(8) 6_556 ?
Cd1 Cl1 2.6416(8) 2 ?
Cd1 Cl1 2.6415(8) . ?
Cd1 Cl1 2.6497(8) 5 ?
Cd1 O2 2.344(2) 2 ?
Cd1 O2 2.344(2) . ?
Se1 Cu1 3.1398(5) . ?
Se1 Cu1 3.1751(5) 4_445 ?
Se1 O1 1.739(2) . ?
Se1 O2 1.713(2) . ?
Se1 O3 1.669(2) . ?
Cu1 Cd1 3.6257(5) 3_455 ?
Cu1 Se1 3.1751(5) 4_455 ?
Cu1 Cu1 3.1098(7) 7_455 ?
Cu1 Cl1 2.8065(9) 2 ?
Cu1 Cl1 2.7928(9) 7_455 ?
Cu1 O1 1.975(2) . ?
Cu1 O1 1.997(2) 7_455 ?
Cu1 O2 1.946(2) 4_455 ?
Cu1 O3 1.951(2) 6_556 ?
Cl1 Cd1 2.6498(8) 5 ?
Cl1 Cu1 2.7928(9) 7_455 ?
Cl1 Cu1 2.8065(9) 2 ?
O1 Cu1 1.997(2) 7_455 ?
O2 Cu1 1.946(2) 4_445 ?
O3 Cu1 1.951(2) 6 ?
