Variations around 1D coordination polymers built from the triarylamine scaffold and Hg(II) or Cd(II)
Godde, Bérangère; Ferlay, Sylvie; Kyritsakas, Nathalie; Hosseini, Mir Wais; Jouaiti, Abdelaziz; Inorganica Chimica Acta 503 (2020) 119427–; doi:10.1016/j.ica.2020.119427

data_1565343
_publ_section_title
;
 Variations around 1D coordination polymers built from the triarylamine
 scaffold and Hg(II) or Cd(II)
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119427
_journal_paper_doi               10.1016/j.ica.2020.119427
_journal_volume                  503
_journal_year                    2020
_chemical_formula_sum            'C104 H74 Cd2 Cl6 I4 N8'
_chemical_formula_weight         2380.81
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                104.522(5)
_cell_angle_beta                 99.993(4)
_cell_angle_gamma                108.605(4)
_cell_formula_units_Z            2
_cell_length_a                   13.7385(13)
_cell_length_b                   21.0792(15)
_cell_length_c                   22.1930(17)
_cell_measurement_reflns_used    150000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.
_cell_measurement_theta_min      2.5
_cell_volume                     5666.9(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.893
_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  0.0504
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            154884
_diffrn_reflns_point_group_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         1.684
_exptl_absorpt_coefficient_mu    1.650
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_description       prism
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_refine_diff_density_max         2.161
_refine_diff_density_min         -1.598
_refine_diff_density_rms         0.183
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     927
_refine_ls_number_reflns         30086
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1453
_refine_ls_R_factor_gt           0.0952
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0838P)^2^+74.4499P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2288
_refine_ls_wR_factor_ref         0.2586
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18676
_reflns_number_total             30086
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            2-CdI2s4288.cif
_cod_data_source_block           e4288a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_database_code               1565343
_shelx_estimated_absorpt_t_min   0.852
_shelx_estimated_absorpt_t_max   0.879
_shelxl_version_number           2014/6