Creatininium bis(pyridine-2,6-dicarboxylato)chromate(III) pyridine-2,6-dicarboxylic acid hexahydrate
Aghabozorg, Hossein; Derikvand, Zohreh; Olmstead, Marilyn M.; Attar Gharamaleki, Jafar; Acta Crystallographica Section E 64 (2008) m1234–m1235; doi:10.1107/S1600536808027700

data_2219715
_publ_section_title
;
 Creatininium bis(pyridine-2,6-dicarboxylato)chromate(III)
 pyridine-2,6-dicarboxylic acid hexahydrate
;
_journal_coeditor_code           SJ2533
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1234
_journal_page_last               m1235
_journal_paper_doi               10.1107/S1600536808027700
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'(C4 H8 N3 O) [Cr (C7 H3 N O4)2] , C7 H5 N O4 , 6H2 O'
_chemical_formula_moiety
'C4 H8 N3 O + , C14 H6 Cr N2 O8 - , C7 H5 N O4 , 6H2 O'
_chemical_formula_sum            'C25 H31 Cr N6 O19'
_chemical_formula_weight         771.56
_chemical_name_common            creatinineH.Cr(pydc)2.H2pydc.6H2O
_chemical_name_systematic
;
Creatininium bis(pyridine-2,6-dicarboxylato)chromate(III)
pyridine-2,6-dicarboxylic acid hexahydrate
;
_space_group_IT_number           2
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                65.481(2)
_cell_angle_beta                 74.685(2)
_cell_angle_gamma                77.644(2)
_cell_formula_units_Z            2
_cell_length_a                   9.0860(5)
_cell_length_b                   13.6274(8)
_cell_length_c                   14.7301(8)
_cell_measurement_reflns_used    6379
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      31.5
_cell_measurement_theta_min      3.0
_cell_volume                     1589.10(16)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_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  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20278
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    0.456
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             798
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.455
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         7266
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0385P)^2^+0.9325P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0769
_reflns_number_gt                6654
_reflns_number_total             7266
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2533.cif
_cod_data_source_block           I
_cod_original_cell_volume        1589.10(15)
_cod_database_code               2219715
_cod_database_fobs_code          2219715