Chloro(propionyl-<i>C</i>)[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) 516–519; doi:10.1107/S0108270195010997

data_2004606
_publ_contact_author
;
      Grotjahn, Douglas B.
      Department of Chemistry and Biochemistry
      Arizona State University
      Tempe, AZ 85287-1604
      USA
;
_publ_section_title
Chloro(propionyl-<i>C</i>)[2(1<i>H</i>)-pyridonato-<i>N</i>,<i>O</i>]bis[tris(1-methylethyl)phosphine]iridium(III)
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              516
_journal_page_last               519
_journal_paper_doi               10.1107/S0108270195010997
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Ir Cl (C3 H5 O) (C5 H4 N O) (C9 H21 P)2]'
_chemical_formula_sum            'C26 H51 Cl Ir N O2 P2'
_chemical_formula_weight         699.27
_chemical_name_systematic
;
 Chloro(propionyl-C)[2(1H)-pyridinonato-N,O]bis[tris(1-methylethyl)-
phosphine]iridium(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 91.29(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.782(3)
_cell_length_b                   17.087(4)
_cell_length_c                   14.771(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     2972.9(12)
_computing_cell_refinement       'Siemens P3 software'
_computing_data_collection       'Siemens P3 software (Siemens, 1989)'
_computing_data_reduction        'SHELXTL/PC (Sheldrick, 1990b)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4417
_diffrn_reflns_theta_max         22.56
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 47
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.711
_exptl_absorpt_correction_T_max  0.368
_exptl_absorpt_correction_T_min  0.135
_exptl_absorpt_correction_type
'empirical, \y scan (XABS SHEXL93; Sheldrick, 1993)'
_exptl_crystal_colour            'Light amber'
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_description       'Rectangular parallelepiped'
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.525
_refine_ls_extinction_coef       0.00112(15)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.023
_refine_ls_goodness_of_fit_obs   1.039
_refine_ls_hydrogen_treatment
' H atoms treated as riding on their parent atoms using SHELXL defaults'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         3899
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_restrained_S_obs      1.039
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_obs          0.0262
_refine_ls_shift/esd_max         -0.008
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0441P)^2^+2.1667P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0688
_refine_ls_wR_factor_obs         0.0647
_reflns_number_observed          3447
_reflns_number_total             3914
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1097.cif
_cod_data_source_block           sg14
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (34
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (42 times).

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0441P)^2^+2.1667P] where P=(Fo^2^+2Fc^2^)/3' 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^)+(0.0441P)^2^+2.1667P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004606
_cod_database_fobs_code          2004606