Cs<sub>2</sub>CdV<sub>2</sub>O<sub>6</sub>Cl<sub>2</sub> and Cs<sub>3</sub>CdV<sub>4</sub>O<sub>12</sub>Br: two new non-centrosymmetric oxyhalides containing d<sup>0</sup> and d<sup>10</sup> cations and exhibiting second harmonic generation activity.
Li, Yanjun; Zhang, Dan; Liu, Lili; Zhang, Weiguo; Zhang, Jiang; Cong, Ye; Li, Xuanke; Halasyamani, P. Shiv; Dalton transactions (Cambridge, England : 2003) 48 (2019) 10642–10651; doi:10.1039/c9dt02099c

data_7700286
_publ_section_title
;
 Cs<sub>2</sub>CdV<sub>2</sub>O<sub>6</sub>Cl<sub>2</sub> and
 Cs<sub>3</sub>CdV<sub>4</sub>O<sub>12</sub>Br: two new
 non-centrosymmetric oxyhalides containing d<sup>0</sup> and
 d<sup>10</sup> cations and exhibiting second harmonic generation
 activity.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10642
_journal_page_last               10651
_journal_paper_doi               10.1039/c9dt02099c
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         '0.5(Cd2 Cl4 Cs4 O12 V4)'
_chemical_formula_sum            'Cd Cl2 Cs2 O6 V2'
_chemical_formula_weight         647.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           8
_space_group_name_Hall           'C -2y'
_space_group_name_H-M_alt        'C 1 m 1'
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-04-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_audit_update_record
;
2019-05-17 deposited with the CCDC.    2019-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.404(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.5761(10)
_cell_length_b                   18.331(3)
_cell_length_c                   5.3570(10)
_cell_measurement_reflns_used    2916
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.306
_cell_measurement_theta_min      3.804
_cell_volume                     547.55(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2619
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.489
_diffrn_reflns_theta_min         3.804
_exptl_absorpt_coefficient_mu    10.626
_exptl_absorpt_correction_T_max  0.384
_exptl_absorpt_correction_T_min  0.291
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Bruker 2014/5(Bruker AXS Inc.)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    3.924
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.969
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.125
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.07(4)
_refine_ls_extinction_coef       0.0034(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         1106
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0171
_refine_ls_R_factor_gt           0.0170
_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/[\s^2^(Fo^2^)+(0.0099P)^2^+2.9853P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0419
_refine_ls_wR_factor_ref         0.0420
_reflns_Friedel_coverage         0.907
_reflns_Friedel_fraction_full    0.923
_reflns_Friedel_fraction_max     0.918
_reflns_number_gt                1104
_reflns_number_total             1106
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02099c2.cif
_cod_data_source_block           1_c
_cod_depositor_comments
'Adding full bibliography for 7700286--7700287.cif.'
_cod_original_cell_volume        547.56(17)
_cod_database_code               7700286
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.448
_shelx_estimated_absorpt_t_min   0.225
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.93
 0.07
;
_shelx_res_checksum              13376
_olex2_submission_special_instructions 'No special instructions were received'