Synthesis, crystal structures and nonlinear optical properties of β-RbCdI<sub>3</sub>·H<sub>2</sub>O and CsCdI<sub>3</sub>·H<sub>2</sub>O.
Wu, Qi; Liu, Xian; Xu, Siran; Pi, Hongbing; Han, Xue; Liu, Yang; Li, Yanjun; Dalton transactions (Cambridge, England : 2003) 48 (2019) 6787–6793; doi:10.1039/c9dt01408j

data_7049726
_publ_section_title
;
 Synthesis, crystal structures and nonlinear optical properties of
 \b-RbCdI<sub>3</sub>&#x00B7;H<sub>2</sub>O and
 CsCdI<sub>3</sub>&#x00B7;H<sub>2</sub>O.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6787
_journal_page_last               6793
_journal_paper_doi               10.1039/c9dt01408j
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'Cd2 I6, 2(H2 O), 2(Cs)'
_chemical_formula_sum            'Cd2 Cs2 H4 I6 O2'
_chemical_formula_weight         1288.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-03-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-03-06 deposited with the CCDC.    2019-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.4280(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.9666(7)
_cell_length_b                   7.5492(6)
_cell_length_c                   14.9311(12)
_cell_measurement_reflns_used    4333
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      31.16
_cell_measurement_theta_min      2.70
_cell_volume                     1010.67(14)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6628
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         2.698
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.796
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    4.233
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.157
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_coef       0.0034(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         3259
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0234
_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^)+(0.0280P)^2^+1.9175P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0669
_reflns_Friedel_coverage         0.995
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                3160
_reflns_number_total             3259
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01408j2.cif
_cod_data_source_block           mo_130423b_0m
_cod_depositor_comments
'Adding full bibliography for 7049725--7049726.cif.'
_cod_original_formula_sum        'Cd2 H4 Cs2 I6 O2'
_cod_database_code               7049726
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.319
_shelx_estimated_absorpt_t_min   0.319
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All O(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 O2(H2A,H2B), O1(H1A,H1B)
;
_shelx_res_checksum              99402
_olex2_submission_special_instructions 'No special instructions were received'