An iridium complex of tris(2,4,6-trimethoxyphenyl)phosphine
Bedford, R.B.; Chaloner, P.A.; Hitchcock, P.B.; Al-Juaid, S.S.; Acta Crystallographica Section C 50 (1994) 356–358; doi:10.1107/S0108270193009424

data_2009512
_publ_section_title
;
 An iridium complex of tris(2,4,6-trimethoxyphenyl)phosphine
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              356
_journal_page_last               358
_journal_paper_doi               10.1107/S0108270193009424
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C40 H50 Ir1 N1 O9 P1,F6 P1'
_chemical_formula_sum            'C40 H50 F6 Ir N O9 P2'
_chemical_formula_weight         1057.0
_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 MolEN (Fair, 1990) programs'
_cell_angle_alpha                90
_cell_angle_beta                 94.19(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.282(4)
_cell_length_b                   18.801(4)
_cell_length_c                   20.592(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      9
_cell_measurement_theta_min      7
_cell_volume                     4356(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8260
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        -1.2
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.20
_exptl_absorpt_correction_T_max  1.46
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   'refdelf (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            orange/yellow
_exptl_crystal_density_diffrn    1.61
_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         0.86
_refine_diff_density_min         -0.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.46
_refine_ls_hydrogen_treatment
' noref, fixed at calculated positions U~iso~ = 1.3xU~eq~'
_refine_ls_number_parameters     532
_refine_ls_number_reflns         5296
_refine_ls_R_factor_obs          0.035
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = \s^-2^(F), \Sw(|F~o~|-|F~c~|)^2^ minimized'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.039
_reflns_number_observed          5296
_reflns_number_total             7855
_reflns_observed_criterion       |F^2^|>2\s(F^2^)
_cod_data_source_file            al1063.cif
_cod_data_source_block           al1063_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w = \s^-2^(F),
\Sw(|F~o~|-|F~c~|)^2^ minimized' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = \s^-2^(F), \Sw(|F~o~|-|F~c~|)^2^ minimized'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4356.1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C40 H50 F6 Ir1 N1 O9 P2'
_cod_database_code               2009512