Pyridinium <i>cis</i>-diaquabis(oxalato-κ^2^<i>O</i>,<i>O</i>')chromate(III)
Nenwa, Justin; Befolo, Olivier; Gouet, Bebga; Mbarki, Mohammed; Fokwa, Boniface P. T.; Acta Crystallographica Section E 68 (2012) m1434–; doi:10.1107/S1600536812044303

data_2236478
_publ_section_title
;
 Pyridinium
 <i>cis</i>-diaquabis(oxalato-\k^2^<i>O</i>,<i>O</i>')chromate(III)
;
_journal_coeditor_code           LR2086
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1434
_journal_paper_doi               10.1107/S1600536812044303
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '(C5 H6 N) [Cr (C2 O4)2 (H2 O1)2]'
_chemical_formula_moiety         'C5 H6 N +, C4 H4 Cr O10 -'
_chemical_formula_sum            'C9 H10 Cr N O10'
_chemical_formula_weight         344.18
_chemical_name_systematic
;
Pyridinium <i>cis</i>-diaquabis(oxalato-\k^2^<i>O</i>,<i>O</i>')chromate(III)
;
_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'
_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                 107.744(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.479(2)
_cell_length_b                   24.700(8)
_cell_length_c                   7.056(2)
_cell_measurement_reflns_used    3703
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.91
_cell_measurement_theta_min      1.65
_cell_volume                     1241.5(6)
_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, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.1062
_diffrn_reflns_av_sigmaI/netI    0.0947
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            18649
_diffrn_reflns_theta_full        30.91
_diffrn_reflns_theta_max         30.91
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.978
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.693
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         3703
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0636P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1602
_reflns_number_gt                2580
_reflns_number_total             3703
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lr2086.cif
_cod_data_source_block           I
_cod_original_cell_volume        1241.4(6)
_cod_original_sg_symbol_Hall     -P_2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236478
_cod_database_fobs_code          2236478