<i>trans</i>-Carbonylchlorobis(tricyclohexylphosphine)iridium(I)
Kuwabara, Estelle; Bau, Robert; trans-carbonylchlorobis(tricyclohexylphosphine)iridium(I); Acta Crystallographica Section C 50 (1994) 1409–1411; doi:10.1107/S0108270194004774

data_2010017
_publ_section_title
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 <i>trans</i>-Carbonylchlorobis(tricyclohexylphosphine)iridium(I)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1409
_journal_page_last               1411
_journal_paper_doi               10.1107/S0108270194004774
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         '[Ir Cl (CO) (C18 H33 P)2 ]'
_chemical_formula_sum            'C37 H66 Cl Ir O P2'
_chemical_formula_weight         816.49
_chemical_name_systematic
' trans-carbonylchlorobis(tricyclohexylphosphine)iridium(I)'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                109.25(3)
_cell_angle_beta                 90.92(3)
_cell_angle_gamma                113.76(3)
_cell_formula_units_Z            1
_cell_length_a                   10.251(3)
_cell_length_b                   10.789(4)
_cell_length_c                   9.943(4)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      8.77
_cell_measurement_theta_min      3.69
_cell_volume                     936.0(7)
_computing_data_collection
;
 P2~1~ Assembler Language Data Collection Programs (Syntex, 1975)
;
_computing_data_reduction        ' locally written program (Tipton, 1977)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1994)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Syntex P2~1~'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_sigmaI/netI    0.1736
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3373
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.750
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'lemon yellow'
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_description       plate
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.424
_refine_diff_density_min         -0.893
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.987
_refine_ls_goodness_of_fit_obs   0.986
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3165
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_restrained_S_obs      0.986
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_obs          0.0447
_refine_ls_shift/esd_max         0.222
_refine_ls_shift/esd_mean        0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0866
_refine_ls_wR_factor_obs         0.0838
_reflns_number_observed          2980
_reflns_number_total             3165
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            bk1025.cif
_cod_data_source_block           one
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^)]' 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^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        936.0(6)
_cod_database_code               2010017