Chloro[<i>o</i>-(diphenylphosphino)benzaldehyde]{<i>N</i>-[<i>o</i>-(diphenylphosphino)benzylidene]ethylamine}(tetrachloro-<i>o</i>-catecholato)iridium(III)
Barbaro, P.; Bianchini, C.; Mealli, C.; Masi, D.; Acta Crystallographica Section C 50 (1994) 1414–1417; doi:10.1107/S0108270193010091

data_2010046
_publ_section_title
Chloro[<i>o</i>-(diphenylphosphino)benzaldehyde]{<i>N</i>-[<i>o</i>-(diphenylphosphino)benzylidene]ethylamine}(tetrachloro-<i>o</i>-catecholato)iridium(III)
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1414
_journal_page_last               1417
_journal_paper_doi               10.1107/S0108270193010091
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C48 H40 Cl5 Ir N O4 P2'
_chemical_formula_weight         1118.27
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source
; IntTabIV for non-H atoms and Stewart, Davidson & Simpson (1965)
for H atoms
;
_cell_angle_alpha                64.87(2)
_cell_angle_beta                 69.28(2)
_cell_angle_gamma                65.86(2)
_cell_formula_units_Z            4
_cell_length_a                   18.888(4)
_cell_length_b                   19.495(5)
_cell_length_c                   17.110(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      6
_cell_volume                     5080(2)
_diffrn_measurement_device       'Philips PW 1100'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10358
_diffrn_reflns_theta_max         55
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.230
_exptl_absorpt_correction_T_max  1.035
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_type   ' empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.04
_exptl_crystal_density_meas      1.03
_exptl_crystal_description       Needle
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.97
_refine_diff_density_min         -0.98
_refine_ls_goodness_of_fit_obs   2.46
_refine_ls_number_parameters     493
_refine_ls_number_reflns         6760
_refine_ls_R_factor_obs          0.063
_refine_ls_shift/esd_max         0.6
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.067
_reflns_number_observed          6760
_reflns_number_total             10358
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            li1061.cif
_cod_data_source_block           li1061_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F~o~)' 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~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5079.9(5)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C48 H40 Cl5 Ir1 N1 O4 P2'
_cod_database_code               2010046