Cd2(IO3)(PO4) and Cd1.62Mg0.38(IO3)(PO4): Metal iodate-phosphates with large SHG responses and wide band gaps
Chen, Qian-Qian; Hu, Chun-Li; Yao, Li-Jia; Chen, Jin; Cao, Ming-Yang; Li, Bing-Xuan; Mao, Jiang-Gao; Chemical Communications  (2022) –; doi:10.1039/D2CC02353A

data_7130220
_publ_section_title
;
 Cd2(IO3)(PO4) and Cd1.62Mg0.38(IO3)(PO4): Metal iodate-phosphates with
 large SHG responses and wide band gaps
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC02353A
_journal_year                    2022
_chemical_formula_moiety         'Cd2 I O7 P'
_chemical_formula_sum            'Cd2 I O7 P'
_chemical_formula_weight         494.67
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-04-21
_audit_creation_method
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_audit_update_record
;
2022-04-22 deposited with the CCDC.	2022-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   15.366(2)
_cell_length_b                   12.374(2)
_cell_length_c                   12.324(2)
_cell_measurement_reflns_used    2588
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.1220
_cell_measurement_theta_min      4.1970
_cell_volume                     2343.3(6)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2817
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.504
_diffrn_reflns_theta_min         2.651
_exptl_absorpt_coefficient_mu    12.787
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    5.609
_exptl_crystal_description       clubbed
_exptl_crystal_F_000             3520
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.572
_refine_diff_density_min         -2.373
_refine_diff_density_rms         0.382
_refine_ls_abs_structure_details
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         1372
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0412P)^2^+47.7187P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0812
_reflns_Friedel_coverage         0.917
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.933
_reflns_number_gt                1311
_reflns_number_total             1372
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc02353a2.cif
_cod_data_source_block           1
_cod_database_code               7130220
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.784
_shelx_estimated_absorpt_t_min   0.392
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.36(13)
 0.21(7) 0.26(9) 0.17(7)
2. Uiso/Uaniso restraints and constraints
Uanis(O7) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(P1) \\sim
Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
;
_shelx_res_checksum              94905
_shelx_hkl_checksum              94759
_olex2_submission_special_instructions 'No special instructions were received'