Crystal structure of dicarbonyl(pyridin-2-olate-1-oxido-κ2 O,O′)rhodium(I), C7H4NO4Rh
Elmakki, Mohammed Abdelaziz; Koen, Renier; Venter, Johan Andries; Drost, Ruben; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 703–705; doi:10.1515/ncrs-2015-0240

data_8106982
_publ_section_title
;
 Crystal structure of dicarbonyl(pyridin-2-olate-1-oxido-\k2
 O,O&#x2032;)rhodium(I), C7H4NO4Rh
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              703
_journal_page_last               705
_journal_paper_doi               10.1515/ncrs-2015-0240
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C7 H4 N O4 Rh'
_chemical_formula_sum            'C7 H4 N O4 Rh'
_chemical_formula_weight         269.02
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 94.792(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.5780(12)
_cell_length_b                   10.932(4)
_cell_length_c                   20.866(7)
_cell_measurement_reflns_used    5689
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.58
_cell_measurement_theta_min      2.70
_cell_volume                     813.3(5)
_computing_cell_refinement       'Saint-Plus (Bruker, 2008)'
_computing_data_collection       'Bruker APEX-II CCD'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2008)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    WinGX
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            10720
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         3.48
_exptl_absorpt_coefficient_mu    2.077
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.653
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.815
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.085
_refine_diff_density_max         0.808
_refine_diff_density_min         -1.432
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1951
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+4.2855P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0731
_reflns_number_gt                1757
_reflns_number_total             1951
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            suppl_ncrs-2015-0240_suppl.cif
_cod_data_source_block           15mma1_0m
_cod_original_cell_volume        813.3(12)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               8106982