Crystal structure of carbonyl(2-oxopyridin-1(2H)-olato-κ2 O, O′)(triphenylphosphine-κP)rhodium(I), C24H19NO3PRh
Elmakki, Mohammed A.; Koen, Renier; Drost, Ruben M.; Alexander, Orbett T.; Venter, Gertruida J. S.; Venter, Johan A.; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 781–783; doi:10.1515/ncrs-2015-0266

data_8107004
_publ_section_title
;
 Crystal structure of carbonyl(2-oxopyridin-1(2H)-olato-\k2 O,
 O&#x2032;)(triphenylphosphine-\kP)rhodium(I), C24H19NO3PRh
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              781
_journal_page_last               783
_journal_paper_doi               10.1515/ncrs-2015-0266
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C24 H19 N O3 P Rh'
_chemical_formula_sum            'C24 H19 N O3 P Rh'
_chemical_formula_weight         503.28
_chemical_name_systematic
;
Carbonyl-(2-oxopyridin-1(2<i>H</i>)-olato-\k^2^<i>O</i>,
<i>O</i>')(triphenylphosphine)rhodium(I)
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                92.400(6)
_cell_angle_beta                 105.460(5)
_cell_angle_gamma                99.472(5)
_cell_formula_units_Z            2
_cell_length_a                   9.1734(16)
_cell_length_b                   9.5433(18)
_cell_length_c                   12.342(2)
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.3
_cell_volume                     1023.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0337
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17984
_diffrn_reflns_theta_full        28
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    0.939
_exptl_absorpt_correction_T_max  0.9037
_exptl_absorpt_correction_T_min  0.7594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker, 2004)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cuboid
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.309
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.107
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.49
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0233P)^2^+0.6689P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0576
_refine_ls_wR_factor_ref         0.06
_reflns_number_gt                4548
_reflns_number_total             4923
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            suppl_ncrs-2015-0266_suppl.cif
_cod_data_source_block           15dma2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8107004