3-Aminopyridinium <i>trans</i>-diaquadioxalatochromate(III)
Chérif, Ichraf; Zid, Mohamed Faouzi; El-Ghozzi, Malika; Avignant, Daniel; Acta Crystallographica Section E 68 (2012) m900–m901; doi:10.1107/S1600536812025020

data_2235659
_publ_section_title
;
 3-Aminopyridinium <i>trans</i>-diaquadioxalatochromate(III)
;
_journal_coeditor_code           VN2039
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m900
_journal_page_last               m901
_journal_paper_doi               10.1107/S1600536812025020
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '(C5 H7 N2) [Cr (C2 O4)2 (H2 O)2]'
_chemical_formula_moiety         'C4 H4 Cr O10, C5 H7 N2'
_chemical_formula_sum            'C9 H11 Cr N2 O10'
_chemical_formula_weight         359.20
_chemical_name_systematic
;
3-Aminopyridinium <i>trans</i>-diaquadioxalatochromate(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                 107.941(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.3901(15)
_cell_length_b                   17.586(4)
_cell_length_c                   20.995(5)
_cell_measurement_reflns_used    5082
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.31
_cell_measurement_theta_min      2.99
_cell_volume                     2595.9(10)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1998)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22038
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.941
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_correction_T_min  0.695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.527
_exptl_crystal_size_mid          0.334
_exptl_crystal_size_min          0.189
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.420
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         5865
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0388
_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^)+(0.0522P)^2^+1.1562P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1118
_reflns_number_gt                4091
_reflns_number_total             5865
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            vn2039.cif
_cod_data_source_block           I
_cod_original_cell_volume        2596.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235659
_cod_database_fobs_code          2235659