Pyridinium <i>trans</i>-diaquabis[oxalato(2{-})-κ^2^<i>O</i>^1^,<i>O</i>^2^]chromate(III) urea monosolvate
Bebga, Gouet; Signé, Martin; Nenwa, Justin; Mbarki, Mohammed; Fokwa, Boniface P. T.; Acta Crystallographica Section E 69 (2013) m567–; doi:10.1107/S1600536813026135

data_2238629
_publ_section_title
;
 Pyridinium
 <i>trans</i>-diaquabis[oxalato(2{-})-\k^2^<i>O</i>^1^,<i>O</i>^2^]chromate(III)
 urea monosolvate
;
_journal_coeditor_code           HB7141
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m567
_journal_paper_doi               10.1107/S1600536813026135
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '(C5 H6 N) [Cr (C2 O4)2 (H2 O)2], C H4 N2 O'
_chemical_formula_moiety         'C5 H6 N +, C4 H4 Cr O10 -, C H4 N2 O'
_chemical_formula_sum            'C10 H14 Cr N3 O11'
_chemical_formula_weight         404.24
_chemical_name_systematic
;
Pyridinium
<i>trans</i>-diaquabis[oxalato(2-)-\k^2^<i>O</i>^1^,<i>O</i>^2^]chromate(III)
urea monosolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.2780(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.6456(7)
_cell_length_b                   21.4096(18)
_cell_length_c                   9.7404(12)
_cell_measurement_temperature    293(2)
_cell_volume                     1568.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2010)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       \w
_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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11770
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.87
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.556
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         2343
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0407
_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^)+(0.0515P)^2^+1.3542P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1108
_reflns_number_gt                1980
_reflns_number_total             2343
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7141.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               2238629