<i>cis</i>-Triaqua[1,1'-(propane-1,3-diyl)bis(pyridin-1-ium-4-carboxylato)-κ<i>O</i>]bis(thiocyanato-κ<i>N</i>)manganese(II) dihydrate
Tan, Qing-Hua; Wang, Yan-Qin; Acta Crystallographica Section E 70 (2014) m42–; doi:10.1107/S1600536814000701

data_2239031
_publ_section_title
;
 <i>cis</i>-Triaqua[1,1'-(propane-1,3-diyl)bis(pyridin-1-ium-4-carboxylato)-\k<i>O</i>]bis(thiocyanato-\k<i>N</i>)manganese(II)
 dihydrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m42
_journal_paper_doi               10.1107/S1600536814000701
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Mn (N C S)2 (C15 H14 N2 O4) (H2 O)3], 2H2 O'
_chemical_formula_moiety         'C17 H20 Mn N4 O7 S2, 2(H2 O)'
_chemical_formula_sum            'C17 H24 Mn N4 O9 S2'
_chemical_formula_weight         547.46
_chemical_name_systematic
'<i>cis</i>-Triaqua[1,1'-(propane-1,3-diyl)bis(pyridin-1-ium-4-carboxylato)-\k<i>O</i>]bis(thiocyanato-\k<i>N</i>)manganese(II) dihydrate'
_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                 92.984(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.056(2)
_cell_length_b                   11.7514(16)
_cell_length_c                   11.8962(16)
_cell_measurement_reflns_used    2306
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.65
_cell_measurement_theta_min      2.39
_cell_volume                     2381.1(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14572
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        2.5
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_T_max  0.9619
_exptl_absorpt_correction_T_min  0.9257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.331
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         5451
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0452
_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^)+(0.0366P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.1041
_reflns_number_gt                3409
_reflns_number_total             5451
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6955sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        2381.1(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2239031
_cod_database_fobs_code          2239031