Size-Selective Vapochromic Platinum(II) Complex with a Sterically Demanding Pincer-Type N-Heterocyclic Carbene Ligand
Lee, Chen-Shiang; Zhuang, Rui Rui; Sabiah, Shahulhameed; Wang, Ju-Chun; Hwang, Wen-Shu; Lin, Ivan J. B.; Organometallics 30 (2011) 3897–; doi:10.1021/om200253f

data_4064668
_publ_section_title
;
 Size-Selective Vapochromic Platinum(II) Complex with a Sterically
 Demanding Pincer-Type N-Heterocyclic Carbene Ligand
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3897
_journal_paper_doi               10.1021/om200253f
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C30.5 H30 Cl F12 N5 O P2 Pt'
_chemical_formula_weight         1003.07
_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                 94.191(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   42.657(6)
_cell_length_b                   21.943(2)
_cell_length_c                   16.4830(18)
_cell_measurement_reflns_used    8441
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.56
_cell_measurement_theta_min      2.17
_cell_volume                     15387(3)
_computing_data_collection
'Bruker APEX2'_computing_cell_refinement        'Bruker SAINT'_computing_data_reduction         'Bruker SAINT'_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'_computing_molecular_graphics     'Bruker SHELXTL'_computing_publication_material   'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0879
_diffrn_reflns_av_sigmaI/netI    0.0744
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            72497
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.04
_exptl_absorpt_coefficient_mu    3.891
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lump
_exptl_crystal_F_000             7824
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.155
_refine_diff_density_min         -1.037
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     953
_refine_ls_number_reflns         13560
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.1198
_refine_ls_R_factor_gt           0.0647
_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^)+(0.0720P)^2^+166.7052P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1506
_refine_ls_wR_factor_ref         0.1712
_reflns_number_gt                7321
_reflns_number_total             13560
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200253f_si_002.cif
_cod_data_source_block           3X1/2CH2Cl2
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4064668