Carbonyl(5-chloroquinolin-8-olato-κ^2^<i>N</i>,<i>O</i>)[tris(4-chlorophenyl)phosphine-κ<i>P</i>]rhodium(I)
Janse van Rensburg, J. Marthinus; Muller, Alfred; Roodt, Andreas; Acta Crystallographica Section E 63 (2007) m3015–m3016; doi:10.1107/S1600536807056152

data_2216768
_publ_section_title
Carbonyl(5-chloroquinolin-8-olato-\k^2^<i>N</i>,<i>O</i>)[tris(4-chlorophenyl)phosphine-\k<i>P</i>]rhodium(I)
_journal_coeditor_code           SJ2393
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3015
_journal_page_last               m3016
_journal_paper_doi               10.1107/S1600536807056152
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Rh (C9 H7 Cl N O) (C18 H12 Cl3 P) (C O)]'
_chemical_formula_moiety         'C28 H17 Cl4 N O2 P Rh'
_chemical_formula_sum            'C28 H17 Cl4 N O2 P Rh'
_chemical_formula_weight         675.11
_chemical_name_systematic
;
Carbonyl(5-chloroquinolin-8-olato-\k^2^N,O)[tris(4-chlorophenyl)phosphine-
\kP]rhodium(I)
;
_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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.000
_cell_angle_beta                 103.670(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   9.558(5)
_cell_length_b                   19.788(5)
_cell_length_c                   14.608(5)
_cell_measurement_reflns_used    5536
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.09
_cell_measurement_theta_min      2.54
_cell_volume                     2684.6(18)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Bruker X8 APEXII 4K Kappa CCD
;
_diffrn_measurement_method       '\w & \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0969
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            39703
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.122
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.8771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.67
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cuboid
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.121
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.055
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.739
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6708
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.881
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0221P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0679
_reflns_number_gt                4272
_reflns_number_total             6708
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2393.cif
_cod_data_source_block           I
_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2216768
_cod_database_fobs_code          2216768