Heteropolynuclear Pt(II)‒M(I) Clusters with a C∧N∧C Biscyclometalated Ligand
Fuertes, Sara; Woodall, Christopher H.; Raithby, Paul R.; Sicilia, Violeta; Organometallics 31 (2012) 4228–; doi:10.1021/om300170j

data_4078434
_publ_section_title
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 Heteropolynuclear Pt(II)--M(I) Clusters with a C&#x2227;N&#x2227;C
 Biscyclometalated Ligand
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_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              4228
_journal_paper_doi               10.1021/om300170j
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C46 H38 N4 O4 Pt2, C H2 Cl2'
_chemical_formula_sum            'C47 H40 Cl2 N4 O4 Pt2'
_chemical_formula_weight         1185.91
_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                73.4490(10)
_cell_angle_beta                 78.3500(10)
_cell_angle_gamma                80.0090(10)
_cell_formula_units_Z            2
_cell_length_a                   11.8031(9)
_cell_length_b                   11.9720(9)
_cell_length_c                   16.1715(12)
_cell_measurement_reflns_used    4088
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.23
_cell_measurement_theta_min      3.05
_cell_volume                     2128.9(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_sigmaI/netI    0.0902
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31543
_diffrn_reflns_theta_full        33.69
_diffrn_reflns_theta_max         33.69
_diffrn_reflns_theta_min         2.91
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.739
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.6025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.150
_refine_diff_density_min         -1.982
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         12821
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0466
_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^)+(0.0469P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1165
_reflns_number_gt                8184
_reflns_number_total             12821
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300170j_si_001.cif
_cod_data_source_block           compound2
_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_sg_symbol_H-M      P-1
_cod_database_code               4078434