Carbonyl(1,3-diphenyl-1,3-propanedionato-<i>O</i>,<i>O</i>')(triphenylphosphine-<i>P</i>)rhodium(I)
Lamprecht, Delanie; Lamprecht, Gert J.; Botha, J. Mattheus; Umakoshi, Keisuke; Sasaki, Yoichi; Acta Crystallographica Section C 53 (1997) 1403–1405; doi:10.1107/S0108270197007439

data_2006569
_publ_section_title
Carbonyl(1,3-diphenyl-1,3-propanedionato-<i>O</i>,<i>O</i>')(triphenylphosphine-<i>P</i>)rhodium(I)
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1403
_journal_page_last               1405
_journal_paper_doi               10.1107/S0108270197007439
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Rh (C15 H11 O2) (C O) (C18 H15 P)]'
_chemical_formula_sum            'C34 H26 O3 P Rh'
_chemical_formula_weight         616.46
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_type_scat_source           'International Tables (1974)'
_cell_angle_alpha                90.0
_cell_angle_beta                 108.920(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   30.404(4)
_cell_length_b                   10.2760(10)
_cell_length_c                   18.742(3)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    163
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      15.5
_cell_volume                     5539.2(13)
_computing_cell_refinement       'MXC software (MAC Science, 19??)'
_computing_data_collection       'MXC software'
_computing_data_reduction
'CRYSTAN (Edwards, Gilmore, Mackay & Stewart, 1995)'
_computing_molecular_graphics    CRYSTAN
_computing_publication_material  'CRYSTAN and BOND (Yoshioka & Hirotsu, 1980)'
_computing_structure_refinement  CRYSTAN
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measurement_device       'Mac Science MXC18'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7056
_diffrn_reflns_theta_max         26.43
_diffrn_standards_decay_%        9.5
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             2512.0
_exptl_crystal_size_max          0.78
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.84
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.564
_refine_ls_hydrogen_treatment    'H atoms riding with U(H) = 1.3U~eq~(C)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     701
_refine_ls_number_reflns         5972
_refine_ls_R_factor_obs          .035
_refine_ls_shift/esd_max         0.023
_refine_ls_shift/esd_mean        0.0059
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.001F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .043
_reflns_number_observed          5972
_reflns_number_total             6231
_reflns_observed_criterion       I_>_2.00_sigma(I)
_cod_data_source_file            cf1166.cif
_cod_data_source_block           1
_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:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 78 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

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 

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) + 0.001F^2^]'
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) +
0.001F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5539.0(10)
_cod_original_sg_symbol_Hall     'C -2yc '
_cod_original_sg_symbol_H-M      'C c '
_cod_original_formula_sum        'C34 H26 O3 P1 Rh1 '
_cod_database_code               2006569