Triaqua(2,2'-bipyridine)(thiophene-2,5-dicarboxylato)manganese(II) 4,4'-bipyridine hemisolvate trihydrate
Xian-Zhong Sun; Bao-Hui Ye; Acta Crystallographica Section E 60 (2004) m878–m880; doi:10.1107/S1600536804012619

data_2203743
_publ_section_title
;
 Triaqua(2,2'-bipyridine)(thiophene-2,5-dicarboxylato)manganese(II)
 4,4'-bipyridine hemisolvate trihydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m878
_journal_page_last               m880
_journal_paper_doi               10.1107/S1600536804012619
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac
'[Mn (C6 H2 O4 S) (C10 H8 N2) (H2 O)3]2, C10 H8 N2, 6H2O'
_chemical_formula_moiety         '2(C16 H16 Mn N2 O7 S), C10 H8 N2, 6(H2 O)'
_chemical_formula_sum            'C42 H52 Mn2 N6 O20 S2'
_chemical_formula_weight         1134.90
_chemical_name_systematic
;
Triaqua(2,2'-bipyridine)(thiophene-2,5-dicarboxylato)manganese
4,4'-bipyridine hemisolvate trihydrate
;
_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                75.1500(10)
_cell_angle_beta                 73.9500(10)
_cell_angle_gamma                86.790(10)
_cell_formula_units_Z            1
_cell_length_a                   9.172(3)
_cell_length_b                   12.014(7)
_cell_length_c                   12.597(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     1289.3(12)
_computing_cell_refinement       'r3m software'
_computing_data_collection       'r3m software (Siemens, 1990)'
_computing_data_reduction        'r3m software'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'siemens r3m'
_diffrn_measurement_method       '\w scan'
_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  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6573
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  0.7995
_exptl_absorpt_correction_T_min  0.7326
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.417
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         6198
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0478
_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^)+(0.088P)^2^+0.5664P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1389
_reflns_number_gt                5369
_reflns_number_total             6198
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6316.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

2019-10-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     'C16 H16 Mn N2 O7 S, 0.5C10 H8 N2, 3H2 O'
_cod_original_formula_iupac
'[Mn (C6 H2 O4 S) (C10 H8 N2) (H2 O)3], 0.5C10 H8 N2, 3H2O'
_cod_original_formula_sum        'C21 H26 Mn N3 O10 S'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     567.45
_cod_database_code               2203743
_cod_database_fobs_code          2203743