Crystal structure of poly-[bis{μ2-N-(4-(1H-imidazol-1-yl)phenyl)-4-(1H-imidazol-1-yl)-N-phenylaniline-κ2 N:N′)}-(μ2-naphthalene-2,6-dicarboxylato)-(μ4-naphthalene-2,6-dicarboxylato)dicadmium(II)], C36H25N5O4Cd
Bai, Helong; Zhang, Ping; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 1029–1031; doi:10.1515/ncrs-2016-0034

data_8107085
_publ_section_title
;
 Crystal structure of
 poly-[bis{\m2-N-(4-(1H-imidazol-1-yl)phenyl)-4-(1H-imidazol-1-yl)-N-phenylaniline-\k2
 N:N&#x2032;)}-(\m2-naphthalene-2,6-dicarboxylato)-(\m4-naphthalene-2,6-dicarboxylato)dicadmium(II)],
 C36H25N5O4Cd
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1029
_journal_page_last               1031
_journal_paper_doi               10.1515/ncrs-2016-0034
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C36 H25 Cd N5 O4'
_chemical_formula_sum            'C36 H25 Cd N5 O4'
_chemical_formula_weight         704.01
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                97.858(5)
_cell_angle_beta                 98.584(5)
_cell_angle_gamma                104.798(5)
_cell_formula_units_Z            2
_cell_length_a                   9.708(5)
_cell_length_b                   10.954(5)
_cell_length_c                   15.014(5)
_cell_measurement_reflns_used    7498
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.79
_cell_measurement_theta_min      1.69
_cell_volume                     1500.6(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008) [11]'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0149
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11248
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.808
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       0.0063(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         7455
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0509P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0904
_reflns_number_gt                6339
_reflns_number_total             7455
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2016-0034_suppl.cif
_cod_data_source_block           11
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8107085