[<i>N</i>-Acetyl-<i>N</i>'-methylureato(2 ‒)-<i>N</i>,<i>N</i>'](η^5^-pentamethylcyclopentadienyl)(triphenylphosphine-<i>P</i>)iridium(III) chloroform solvate
Dinger, Maarten B.; Henderson, William; Oliver, Allen G.; Rickard, Clifton E. F.; Acta Crystallographica Section C 55 (1999) 1778–1780; doi:10.1107/S0108270199007581

data_2009208
_publ_section_title
;[<i>N</i>-Acetyl-<i>N</i>'-methylureato(2
 --)-<i>N</i>,<i>N</i>'](\h^5^-pentamethylcyclopentadienyl)(triphenylphosphine-<i>P</i>)iridium(III)
 chloroform solvate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1778
_journal_page_last               1780
_journal_paper_doi               10.1107/S0108270199007581
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac
'[Ir (C10 H15) (C4 H6 N2 O2) (C18 H15 P)], C H Cl3'
_chemical_formula_moiety         'C32 H36 Ir N2 O2 P, C H Cl3'
_chemical_formula_sum            'C33 H37 Cl3 Ir N2 O2 P'
_chemical_formula_weight         823.17
_chemical_name_systematic
;
 ?
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.0600(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5471(2)
_cell_length_b                   17.04450(10)
_cell_length_c                   16.7432(3)
_cell_measurement_reflns_used    6915
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      1.76
_cell_volume                     3341.51(9)
_computing_cell_refinement       'SAINT (Siemens, 1994a)'
_computing_data_collection       'SMART (Siemens, 1994a)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Siemens, 1994b)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full .928
_diffrn_measured_fraction_theta_max .928
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       multi-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .028
_diffrn_reflns_av_sigmaI/netI    .0358
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            19310
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    4.316
_exptl_absorpt_correction_T_max  .626
_exptl_absorpt_correction_T_min  .284
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          .39
_exptl_crystal_size_mid          .36
_exptl_crystal_size_min          .12
_refine_diff_density_max         1.548
_refine_diff_density_min         -1.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         7308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          .040
_refine_ls_R_factor_gt           .028
_refine_ls_shift/su_max          .033
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0215P)^2^+5.8390P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .066
_reflns_number_gt                6154
_reflns_number_total             7308
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ta1247.cif
_cod_data_source_block           irur
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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 (18 times).

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

The following automatic conversions were performed:

'_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 (18
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 (15 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^)+(0.0215P)^2^+5.8390P] 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^)+(0.0215P)^2^+5.8390P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3341.51(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2009208