Structure of a Crystalline Vapochromic Platinum(II) Salt
Levi J. Grove; Allen G. Oliver; Jeanette A. Krause; William B. Connick; Inorganic Chemistry 47 (2008) 1408–1410; doi:10.1021/ic701523e

data_4304105
_publ_contact_author_address
;     Department of Chemistry
      University of Cincinnati
      Cincinnati, OH 45221-0172 USA
;
_publ_contact_author_email       bill.connick@uc.edu
_publ_contact_author_fax         '513 556 9239'
_publ_contact_author_name        'Dr. William B. Connick'
_publ_contact_author_phone       '513 556 0148'
_publ_section_title
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Structure of a Crystalline Vapochromic Platinum(II) Salt
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1408
_journal_page_last               1410
_journal_paper_doi               10.1021/ic701523e
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C21 H17 N5 Cl Pt, P F6, C3 H7 N O'
_chemical_formula_sum            'C24 H24 Cl F6 N6 O P Pt'
_chemical_formula_weight         788.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.059(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.983(8)
_cell_length_b                   8.530(2)
_cell_length_c                   25.018(7)
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      20.83
_cell_measurement_theta_min      3.36
_cell_volume                     5081(2)
_computing_cell_refinement       'Bruker APEX2 v1.0.22, (2004)'
_computing_data_collection       'Bruker APEX2 v1.0.22, (2004)'
_computing_data_reduction        'Bruker SAINT v7.06A, (2003)'
_computing_molecular_graphics
'Bruker SHELXTL 6.14 (2003) and Crystal Impact Diamond 3.1d (2007)'
_computing_publication_material  'Bruker SHELXTL 6.14 (2003)'
_computing_structure_refinement  'Bruker SHELXTL 6.14 (2003)'
_computing_structure_solution    'Bruker SHELXTL 6.14 (2003)'
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 1.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Platinum 200'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  'Si-<111> channel cut crystal'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77500
_diffrn_reflns_av_R_equivalents  0.1010
_diffrn_reflns_av_sigmaI/netI    0.0952
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12339
_diffrn_reflns_theta_full        22.79
_diffrn_reflns_theta_max         22.79
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.154
_exptl_absorpt_correction_T_max  0.9651
_exptl_absorpt_correction_T_min  0.8414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.060
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3056
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.382
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.866
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         2671
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.899
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0464
_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^)+(0.0664P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1166
_reflns_number_gt                1524
_reflns_number_total             2671
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic701523e-file001.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               4304105