From centrosymmetric to noncentrosymmetric: intriguing structure evolution in d<sup>10</sup>-transition metal iodate fluorides.
Cao, Liling; Luo, Min; Lin, Chensheng; Zhou, Yuqiao; Zhao, Dan; Yan, Tao; Ye, Ning; Chemical communications (Cambridge, England) 56 (2020) 10734–10737; doi:10.1039/d0cc02532a

data_7127079
_publ_section_title
;
 From centrosymmetric to noncentrosymmetric: intriguing structure
 evolution in d<sup>10</sup>-transition metal iodate fluorides.
;
_journal_issue                   73
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10734
_journal_page_last               10737
_journal_paper_doi               10.1039/d0cc02532a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'Cd F I O3'
_chemical_formula_sum            'Cd F I O3'
_chemical_formula_weight         306.30
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-27 deposited with the CCDC.	2020-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.5051(4)
_cell_length_b                   5.7913(4)
_cell_length_c                   10.9326(7)
_cell_measurement_reflns_used    9275
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      30.54
_cell_measurement_theta_min      3.70
_cell_volume                     348.55(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            651
_diffrn_reflns_point_group_measured_fraction_full 0.624
_diffrn_reflns_point_group_measured_fraction_max 0.608
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.537
_diffrn_reflns_theta_min         3.727
_exptl_absorpt_coefficient_mu    14.987
_exptl_absorpt_correction_T_max  0.432999
_exptl_absorpt_correction_T_min  0.294916
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'TWINABS (Bruker AXS Inc. 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.837
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.141
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.089
_refine_diff_density_max         4.302
_refine_diff_density_min         -1.490
_refine_diff_density_rms         0.344
_refine_ls_abs_structure_details
; 
No quotients, so Flack parameter determined by classical intensity fit 
;
_refine_ls_abs_structure_Flack   0.43(9)
_refine_ls_extinction_coef       0.0157(11)
_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   1.175
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         651
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0272
_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^)+(0.0258P)^2^+6.0504P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0634
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.000
_reflns_Friedel_fraction_max     0.000
_reflns_number_gt                646
_reflns_number_total             651
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc02532a2.cif
_cod_data_source_block           yen003
_cod_depositor_comments
'Adding full bibliography for 7127078--7127079.cif.'
_cod_database_code               7127079
_shelx_shelxl_version_number     2018/3
_exptl_absorpt_special_details
; 
 -The numerical absorption corrections were used for sets with
 transmission factors of 0.294916 - 0.432999 by TWINABS (version
 2012/1). The Rint value has dropped from 0.3670 before absorption
 correctionto 0.0475 after absorption correction.
;
_shelx_res_checksum              61709