Platinum(II) Molecular Triangle with a Deep Intramolecular Cavity
Stuart A. Willison; Jeanette A. Krause; William B. Connick; Inorganic Chemistry 47 (2008) 1258–1260; doi:10.1021/ic7020066

data_4304508
_publ_contact_author_address
;     Department of Chemistry
      University of Cincinnati
      Cincinnati, OH 45221-0172 USA
;
_publ_contact_author_email       Jeanette.Krause@uc.edu
_publ_contact_author_fax         '513 556 9239'
_publ_contact_author_name        'Dr. Jeanette A. Krause'
_publ_contact_author_phone       '513 556 9226'
_publ_section_title
;
Platinum(II) Molecular Triangle with a Deep Intramolecular Cavity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1258
_journal_page_last               1260
_journal_paper_doi               10.1021/ic7020066
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C12 H9 Cl N4 Pt'
_chemical_formula_sum            'C12 H9 Cl N4 Pt'
_chemical_formula_weight         439.77
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.944(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4065(7)
_cell_length_b                   14.7195(9)
_cell_length_c                   7.8539(5)
_cell_measurement_reflns_used    7174
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      33.69
_cell_measurement_theta_min      2.64
_cell_volume                     1184.98(13)
_computing_cell_refinement       'Bruker SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'Bruker APEX2 v2.0-2 (Bruker, 2005)'
_computing_data_reduction        'Bruker SAINT v6.45A'
_computing_molecular_graphics
'SHELXTL v6.14, DIAMOND v3.1e (Brandenburg, 2007)'
_computing_publication_material  'Bruker SHELXTL v6.14'
_computing_structure_refinement  'Bruker SHELXTL v6.14'
_computing_structure_solution    'SHELXTL v6.14 (Sheldrick, 2003)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 0.75
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Platinum 200'
_diffrn_measurement_method       '\w-2\q 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  0.0567
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7272
_diffrn_reflns_theta_full        31.09
_diffrn_reflns_theta_max         31.09
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    14.944
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_correction_T_min  0.2127
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.10 (Sheldrick)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.465
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.155
_refine_diff_density_min         -1.114
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1466
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0208
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0324P)^2^+0.3625P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0528
_refine_ls_wR_factor_ref         0.0528
_reflns_number_gt                1454
_reflns_number_total             1466
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic7020066-file003_2.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 
;
_cod_original_cell_volume        1184.97(13)
_cod_database_code               4304508