Bis(μ-pyridinium-2-carboxylato-κ^2^<i>O</i>:<i>O</i>')bis[triaqua(sulfato-κ<i>O</i>)manganese(II)]
Rasekh, Hossein Ali; Bahrami, Bohlul; Acta Crystallographica Section E 68 (2012) m88–; doi:10.1107/S1600536811054596

data_2233089
_publ_section_title
;
 Bis(\m-pyridinium-2-carboxylato-\k^2^<i>O</i>:<i>O</i>')bis[triaqua(sulfato-\k<i>O</i>)manganese(II)]
;
_journal_coeditor_code           BQ2328
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m88
_journal_paper_doi               10.1107/S1600536811054596
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Mn2 (S O4)2 (C6 H5 N O2)2 (H2 O)6]'
_chemical_formula_moiety         'C12 H22 Mn2 N2 O18 S2'
_chemical_formula_sum            'C12 H22 Mn2 N2 O18 S2'
_chemical_formula_weight         656.32
_chemical_name_systematic
Bis(\m-pyridinium-2-carboxylato-\k^2^<i>O</i>:<i>O</i>')bis[triaqua(sulfato-\k<i>O</i>)manganese(II)]
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.886(3)
_cell_length_b                   7.6022(15)
_cell_length_c                   18.070(4)
_cell_measurement_reflns_used    2525
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.45
_cell_volume                     2319.7(8)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5787
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.41
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.359
_exptl_absorpt_correction_T_max  0.7920
_exptl_absorpt_correction_T_min  0.7022
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2005)'
_exptl_crystal_colour            light-brown
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.264
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1944
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.897
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0278
_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^)+(0.0261P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0753
_reflns_number_gt                1386
_reflns_number_total             1945
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bq2328.cif
_cod_data_source_block           I
_cod_original_cell_volume        2319.6(8)
_cod_database_code               2233089
_cod_database_fobs_code          2233089