Aquabis(1,10-phenanthroline)(3-sulfonatobenzoato)manganese(II) tetrahydrate
Yang, Teng-Jiao; Xiao, Hong-Ping; Zhu, Long-Guan; Acta Crystallographica Section E 62 (2006) m1671–m1672; doi:10.1107/S1600536806023725

data_2209419
_publ_section_title
;
 Aquabis(1,10-phenanthroline)(3-sulfonatobenzoato)manganese(II)
 tetrahydrate
;
_journal_coeditor_code           BT2113
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1671
_journal_page_last               m1672
_journal_paper_doi               10.1107/S1600536806023725
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Mn (C7 H4 O5 S) (C12 H8 N2)2 (H2 O)], 4H2 O'
_chemical_formula_moiety         'C31 H22 Mn N4 O6 S, 4H2 O1'
_chemical_formula_sum            'C31 H30 Mn N4 O10 S'
_chemical_formula_weight         705.59
_chemical_name_systematic
;
Aquabis(1,10-phenanthroline)(3-sulfonatobenzoato)manganese(II) tetrahydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 90.032(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.549(7)
_cell_length_b                   8.1406(15)
_cell_length_c                   23.584(4)
_cell_measurement_reflns_used    3934
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      23.38
_cell_measurement_theta_min      2.57
_cell_volume                     6441(2)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       '\f and \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  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            16479
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.21
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  0.9285
_exptl_absorpt_correction_T_min  0.8425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2920
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.475
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         5733
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0647
_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^)+(0.0531P)^2^+13.5505P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1399
_refine_ls_wR_factor_ref         0.1454
_reflns_number_gt                5039
_reflns_number_total             5733
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2113.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2209419
_cod_database_fobs_code          2209419