<i>mer</i>-{Bis[dimethyl(diphenylphosphinomethyl)silyl]amine-<i>N</i>,<i>P</i>,<i>P</i>'}dihydrido(iodo)iridium(III)
Fryzuk, M. D.; MacNeil, P. A.; Rettig, S. J.; Stephan, M.; Acta Crystallographica Section C 52 (1996) 1115–1117; doi:10.1107/S0108270195016544

data_2004877
_publ_section_title
<i>mer</i>-{Bis[dimethyl(diphenylphosphinomethyl)silyl]amine-<i>N</i>,<i>P</i>,<i>P</i>'}dihydrido(iodo)iridium(III)
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1115
_journal_page_last               1117
_journal_paper_doi               10.1107/S0108270195016544
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Ir (H)2 I1 (C30 H37 N P2 Si2)]'
_chemical_formula_moiety         'C30 H39 I Ir N P2 Si2 '
_chemical_formula_structural     'Ir H2 I {N H [Si (C H3)2 C H2 P (C6 H5)2]2}'
_chemical_formula_sum            'C30 H39 I Ir N P2 Si2'
_chemical_formula_weight         850.89
_chemical_name_systematic
;
mer-Dihydrido(iodo){bis[dimethyl(diphenylphosphino\-methyl)silyl]\-
amine}\-iridium(III)
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 114.431(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.8920(10)
_cell_length_b                   11.115(3)
_cell_length_c                   18.2790(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      17.4
_cell_measurement_theta_min      14.4
_cell_volume                     3309.6(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1992)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'DIRDIF (Beurskens et al., 1992)'
_diffrn_ambient_temperature      294
_diffrn_measurement_device       'Rigaku AFC-6S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10396
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         3.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.15
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_type   'empirical via \y scan'
_exptl_absorpt_process_details   'azimuthal scans for three reflections'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.68
_refine_ls_extinction_coef       0.299E-7(15)
_refine_ls_extinction_method
'Zachariasen (1967) type II, Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   1.320
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5055
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.027
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.022
_reflns_number_observed          5055
_reflns_number_total             10107
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            fg1124.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (2 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3309.8(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C30 H39 I Ir N P2 Si2 '
_cod_database_code               2004877