New bimetallic complexes of late transition metals involving pyrazole-bridged bis N-heterocyclic carbene ligands
Jeon, Sang-Jin; Waymouth, Robert M.; Dalton Transactions  (2008) 437–439; doi:10.1039/b715212d

data_7003282
_publ_section_title
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 New bimetallic complexes of late transition metals involving
 pyrazole-bridged bis N-heterocyclic carbene ligands
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_journal_issue                   4
_journal_name_full               'Dalton Transactions'
_journal_page_first              437
_journal_page_last               439
_journal_paper_doi               10.1039/b715212d
_journal_year                    2008
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C51 H67 Ir2 N6, F6 P'
_chemical_formula_sum            'C51 H67 F6 Ir2 N6 P'
_chemical_formula_weight         1293.48
_chemical_name_common            07044
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 91.924(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   30.809(8)
_cell_length_b                   18.203(5)
_cell_length_c                   16.420(4)
_cell_measurement_reflns_used    3447
_cell_measurement_temperature    173(2)
_cell_volume                     9203(4)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans per phi'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_sigmaI/netI    0.0623
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            45218
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    4.411
_exptl_absorpt_correction_T_max  0.5575
_exptl_absorpt_correction_T_min  0.2164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3828
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.350
_refine_diff_density_min         -1.661
_refine_diff_density_rms         0.160
_refine_ls_abs_structure_details
'Flack H D (1983), 7824 Friedel Pairs, Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.059(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     935
_refine_ls_number_reflns         16290
_refine_ls_number_restraints     230
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0466
_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^)+(0.0764P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1209
_reflns_number_gt                14518
_reflns_number_total             16290
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b715212d.txt
_cod_data_source_block           zzzs
_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_original_cell_volume        9204(4)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7003282