[Ir(dppm)~2~(O~2~)](C~4~N~3~)
Wang, J.-C.; Chou, L.-Y.; Hsien, W.-Y.; Liu, L.-K.; Acta Crystallographica Section C 50 (1994) 879–882; doi:10.1107/S0108270193010923

data_2009782
_publ_section_title
;
 [Ir(dppm)~2~(O~2~)](C~4~N~3~)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              879
_journal_page_last               882
_journal_paper_doi               10.1107/S0108270193010923
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C54 H44 Ir N3 O2 P4'
_chemical_formula_weight         1083.07
_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
_cell_angle_alpha                102.99(2)
_cell_angle_beta                 102.47(2)
_cell_angle_gamma                103.06(2)
_cell_formula_units_Z            4
_cell_length_a                   11.045(3)
_cell_length_b                   21.031(3)
_cell_length_c                   23.151(3)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    298
_cell_measurement_theta_max      15.5
_cell_measurement_theta_min      9.5
_cell_volume                     4898.9(19)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2 '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9784
_diffrn_reflns_theta_max         20
_diffrn_standards_decay_%        -7.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.88
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.847
_exptl_absorpt_correction_type   'empirical \y scan'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       Irregular
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.331
_refine_diff_density_min         -1.457
_refine_ls_goodness_of_fit_obs   1.816
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     598
_refine_ls_number_reflns         5126
_refine_ls_R_factor_obs          0.057
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/[\s^2^(I) + 0.04F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.070
_reflns_number_observed          5126
_reflns_number_total             9141
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            hu1055.cif
_cod_data_source_block           hu1055_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~^2^/[\s^2^(I) +
0.04F~o~^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4F~o~^2^/[\s^2^(I) + 0.04F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4902.(3)
_cod_original_formula_sum        'C54 H44 Ir1 N3 O2 P4'
_cod_database_code               2009782