A new broad-band infrared window material CdPbOCl2 with excellent comprehensive properties
Bai, Chen; Cheng, Bingliang; Zhang, Kewang; Zhang, Min; Pan, Shilie; Li, Junjie; Dalton Transactions  (2021) –; doi:10.1039/D1DT03215A

data_7708713
_publ_section_title
;
 A new broad-band infrared window material CdPbOCl2 with excellent
 comprehensive properties
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03215A
_journal_year                    2021
_chemical_formula_moiety         'Cd Cl2 O Pb'
_chemical_formula_sum            'Cd Cl2 O Pb'
_chemical_formula_weight         406.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_primary     dual
_audit_creation_date             2020-12-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-08-08 deposited with the CCDC.	2021-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.675(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.336(3)
_cell_length_b                   11.981(6)
_cell_length_c                   5.927(3)
_cell_measurement_reflns_used    612
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.64
_cell_measurement_theta_min      3.40
_cell_volume                     447.7(4)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.990
_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  0.0612
_diffrn_reflns_av_unetI/netI     0.0733
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            2717
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.576
_diffrn_reflns_theta_min         3.231
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    43.300
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.2982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1212 before and 0.0592 after correction. The Ratio of minimum to maximum transmission is 0.3999. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    6.030
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         4.854
_refine_diff_density_min         -3.642
_refine_diff_density_rms         0.552
_refine_ls_extinction_coef       0.0154(9)
_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   1.002
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         1028
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0494P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1056
_reflns_Friedel_coverage         0.000
_reflns_number_gt                828
_reflns_number_total             1028
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03215a2.cif
_cod_data_source_block           1
_cod_database_code               7708713
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.098
_shelx_estimated_absorpt_t_min   0.071
_olex2_refinement_description
;
;
_shelx_res_checksum              54714
_olex2_submission_special_instructions 'No special instructions were received'