Synthesis and characterization of a bimetallic iridium complex with a ten sp2-carbon chain bridge
Gong, Lei; Wu, Liqiong; Lin, Yumei; Zhang, Hong; Yang, Fangzu; Wen, Tingbin; Xia, Haiping; Dalton Transactions  (2007) 4122–; doi:10.1039/b706900f

data_7005931
_publ_section_title
;
 Synthesis and characterization of a bimetallic iridium complex with a
 ten sp2-carbon chain bridge
;
_journal_issue                   37
_journal_name_full               'Dalton Transactions'
_journal_page_first              4122
_journal_paper_doi               10.1039/b706900f
_journal_year                    2007
_chemical_formula_moiety         'C94 H142 Cl4 P6 O4 Ir2, 3CHCl3'
_chemical_formula_sum            'C99 H147 Cl19 Ir2 O4 P6'
_chemical_formula_weight         2644.94
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.442(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.197(2)
_cell_length_b                   19.240(3)
_cell_length_c                   23.412(4)
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      0
_cell_volume                     6308.4(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            48083
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    2.628
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.696441
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2680
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.363
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         12327
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0858P)^2^+6.8448P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1321
_reflns_number_gt                10822
_reflns_number_total             12327
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b706900f.txt
_cod_data_source_block           complex4
_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.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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        6308.5(18)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7005931