Structure of an iridium(I) complex of tris(2,6-dimethoxyphenyl)phosphine, [Ir(C~8~H~12~)(C~5~H~5~N)(P{2,6-(CH~3~O)~2~C~6~H~3~}~3~)][PF~6~]
Bedford, R. B.; Chaloner, P. A.; Hitchcock, P. B.; Acta Crystallographica Section C 49 (1993) 1461–1463; doi:10.1107/S0108270193000253

data_2001437
_publ_section_title
;
 Structure of an iridium(I) complex of
 tris(2,6-dimethoxyphenyl)phosphine,
 [Ir(C~8~H~12~)(C~5~H~5~N)(P{2,6-(CH~3~O)~2~C~6~H~3~}~3~)][PF~6~]
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1461
_journal_page_last               1463
_journal_paper_doi               10.1107/S0108270193000253
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C37 H44 F6 Ir N O6 P2'
_chemical_formula_weight         966.9
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           'Enraf-Nonius (1990) MolEN programs'
_cell_angle_alpha                90.0
_cell_angle_beta                 101.32(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   16.609(3)
_cell_length_b                   13.662(5)
_cell_length_c                   17.280(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      10
_cell_measurement_theta_min      7
_cell_volume                     3844.8(18)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7293
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        2.4
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.61
_exptl_absorpt_correction_T_max  1.42
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_colour            Yellow-orange
_exptl_crystal_density_diffrn    1.67
_exptl_crystal_description       Blocks
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.77
_refine_diff_density_min         -0.25
_refine_ls_goodness_of_fit_obs   1.2
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     505
_refine_ls_number_reflns         3896
_refine_ls_R_factor_obs          0.045
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.047
_reflns_number_observed          3896
_reflns_number_total             7055
_reflns_observed_criterion       F^2^>2\s(F^2^)
_cod_data_source_file            ha1031.cif
_cod_data_source_block           ha1031_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' 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^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3845.0
_cod_database_code               2001437