Supramolecular networks in organic‒inorganic hybrid materials from perchlorometalate(ii) salts and 2,4,5-tri(4-pyridyl)imidazole
Enríquez, Adriana Cruz; Pérez, Marely G. Figueroa; Sánchez, Jorge L. Almaral; Höpfl, Herbert; Parra-Hake, Miguel; Campos-Gaxiola, José J.; CrystEngComm 14 (2012) 6146–; doi:10.1039/c2ce25476j

data_7208483
_publ_section_title
;
 Supramolecular networks in organic--inorganic hybrid materials from
 perchlorometalate(ii) salts and 2,4,5-tri(4-pyridyl)imidazole
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              6146
_journal_paper_doi               10.1039/c2ce25476j
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         '2(C18 H16 N5), 3(Cl4 Pt), 4(H2 O)'
_chemical_formula_sum            'C36 H40 Cl12 N10 O4 Pt3'
_chemical_formula_weight         1687.45
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.927(3)
_cell_angle_beta                 102.710(3)
_cell_angle_gamma                93.364(3)
_cell_formula_units_Z            1
_cell_length_a                   7.4937(13)
_cell_length_b                   11.609(2)
_cell_length_c                   14.781(3)
_cell_measurement_reflns_used    4293
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.58
_cell_volume                     1214.7(4)
_computing_cell_refinement       'Bruker SAINT'
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11670
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    9.328
_exptl_absorpt_correction_T_max  0.65
_exptl_absorpt_correction_T_min  0.32
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.394
_refine_diff_density_min         -3.935
_refine_diff_density_rms         0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4257
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0330P)^2^+16.4494P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1154
_reflns_number_gt                3746
_reflns_number_total             4257
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25476j.txt
_cod_data_source_block           5ppchuym
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1214.6(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7208483