Bis(diphosphino)methanide and hydride derivatives of Ir4(CO)12
Detti, Serena; Lumini, Tito; Roulet, Raymond; Schenk, Kurt; Ros, Renzo; Tassan, Augusto; Journal of the Chemical Society, Dalton Transactions  (2000) 1645–; doi:10.1039/a909881j

data_7009304
_publ_section_title
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 Bis(diphosphino)methanide and hydride derivatives of Ir4(CO)12
;
_journal_issue                   10
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1645
_journal_paper_doi               10.1039/a909881j
_journal_year                    2000
_chemical_formula_sum            'C70 H53 Ir4 N O9 P4'
_chemical_formula_weight         1944.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.578(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2149(8)
_cell_length_b                   18.4724(13)
_cell_length_c                   33.772(3)
_cell_measurement_temperature    293(2)
_cell_volume                     6352.2(9)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0765
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            49085
_diffrn_reflns_theta_max         25.94
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    8.513
_exptl_crystal_density_diffrn    2.034
_exptl_crystal_F_000             3680
_refine_diff_density_max         1.977
_refine_diff_density_min         -1.982
_refine_diff_density_rms         0.201
_refine_ls_extinction_coef       0.00000(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   2.556
_refine_ls_goodness_of_fit_obs   2.627
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         12157
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      3.075
_refine_ls_restrained_S_obs      2.627
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_obs          0.0412
_refine_ls_shift/esd_max         -15.000
_refine_ls_shift/esd_mean        0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0838
_refine_ls_wR_factor_obs         0.0691
_reflns_number_observed          11393
_reflns_number_total             12165
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a909881j.txt
_cod_data_source_block           Compound_3
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6352.3(8)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7009304