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_1565342
_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_moiety
'C33 H24 Cl2 Hg N4, C H Cl3, C0.25 H0.25 Cl0.75'
_chemical_formula_sum            'C34.25 H25.25 Cl5.75 Hg N4'
_chemical_formula_weight         897.26
_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                73.766(4)
_cell_angle_beta                 80.338(4)
_cell_angle_gamma                77.144(4)
_cell_formula_units_Z            2
_cell_length_a                   8.6923(8)
_cell_length_b                   12.1251(11)
_cell_length_c                   17.5157(18)
_cell_measurement_reflns_used    18000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.
_cell_measurement_theta_min      2.5
_cell_volume                     1717.0(3)
_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 0.963
_diffrn_measured_fraction_theta_max 0.919
_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  0.0538
_diffrn_reflns_av_unetI/netI     0.1038
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18336
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        25.142
_diffrn_reflns_theta_max         30.080
_diffrn_reflns_theta_min         1.780
_exptl_absorpt_coefficient_mu    4.961
_exptl_absorpt_correction_T_max  0.638
_exptl_absorpt_correction_T_min  0.545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_description       prism
_exptl_crystal_F_000             873
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.436
_refine_diff_density_min         -1.439
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         9268
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0482
_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^)+(0.0388P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1065
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6392
_reflns_number_total             9268
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            1-HgCl2CHCl3s4261.cif
_cod_data_source_block           e4261a
_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               1565342
_shelx_estimated_absorpt_t_min   0.545
_shelx_estimated_absorpt_t_max   0.638
_shelxl_version_number           2014/6
_shelx_res_checksum              93012
_shelx_hkl_checksum              65491