Chlorohydrido[2(1<i>H</i>)-pyridonato-<i>N</i>,<i>O</i>]bis[tris(1-methylethyl)phosphine]iridium(III)
Grotjahn, D. B.; Lo, H. C.; Groy, T. L.; Acta Crystallographica Section C 52 (1996) 300–302; doi:10.1107/S0108270195003507

data_2004540
_publ_section_title
Chlorohydrido[2(1<i>H</i>)-pyridonato-<i>N</i>,<i>O</i>]bis[tris(1-methylethyl)phosphine]iridium(III)
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              300
_journal_page_last               302
_journal_paper_doi               10.1107/S0108270195003507
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         '[Ir Cl H (C5 H4 N O) (C9 H21 P)2]'
_chemical_formula_sum            'C23 H47 Cl Ir N O P2'
_chemical_formula_weight         643.2
_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_type_scat_source           'XLS3 (IntTabIV)'
_cell_angle_alpha                90
_cell_angle_beta                 100.14(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.660(3)
_cell_length_b                   8.940(2)
_cell_length_c                   23.207(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     2789.8(12)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3782
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 47
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.010
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.435
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'pale amber'
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.11
_refine_diff_density_max         '0.98 (<1.5\%A from Ir)'
_refine_diff_density_min         -0.63
_refine_ls_extinction_coef       '\c = 6(2) \\times 10^-5^'
_refine_ls_extinction_method     'F^*^ = F[1 + 0.002\cF^2^/sin(2\q)]^-1/4^'
_refine_ls_goodness_of_fit_obs   0.83
_refine_ls_hydrogen_treatment
'H atoms refined as riding on their bonding partners'
_refine_ls_number_parameters     263
_refine_ls_number_reflns         2727
_refine_ls_R_factor_obs          0.0356
_refine_ls_shift/esd_max         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0020F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0472
_reflns_number_observed          2727
_reflns_number_total             3670
_reflns_observed_criterion       F>4.0\s(F)
_cod_data_source_file            sz1010.cif
_cod_data_source_block           sz1010a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0020F^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^(F) +
0.0020F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004540