<i>catena</i>-Poly[[diaqua(1,10-phenanthroline-<i>N</i>,<i>N</i>')manganese(II)]-μ-(thiosulfato-<i>O</i>:<i>S</i>)] and bis(2,2'-bipyridyl-<i>N</i>,<i>N</i>')(tetrathionato-<i>O</i>,<i>O</i>')manganese(II)
Freire, Eleonora; Baggio, Sergio; Baggio, Ricardo; Mombrú, Alvaro; Acta Crystallographica Section C 57 (2001) 14–17; doi:10.1107/S0108270100013585

data_2011694
_publ_section_title
;<i>catena</i>-Poly[[diaqua(1,10-phenanthroline-<i>N</i>,<i>N</i>')manganese(II)]-\m-(thiosulfato-<i>O</i>:<i>S</i>)]
 and
 bis(2,2'-bipyridyl-<i>N</i>,<i>N</i>')(tetrathionato-<i>O</i>,<i>O</i>')manganese(II)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              14
_journal_page_last               17
_journal_paper_doi               10.1107/S0108270100013585
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          ' [Mn(S2 O3)(C12 H8 N2)(H2 O)2 ]'
_chemical_formula_moiety         'C12 H12 Mn N2 O5 S2 '
_chemical_formula_sum            'C12 H12 Mn N2 O5 S2'
_chemical_formula_weight         383.30
_chemical_name_systematic
;
Catena-poly[[diaqua(phenanthroline-N,N') manganese(II)-\mu-(thiosulfato-O:S)]
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.07(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.371(2)
_cell_length_b                   7.1020(14)
_cell_length_c                   20.446(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     1502.1(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1988)
;
_computing_data_reduction        'MSC/AFC Diffractometer Control Software'
_computing_molecular_graphics    'XP in SHELXTL/PC  (Sheldrick,1994)'
_computing_publication_material
;
PARST (Nardelli, 1983) and CSD (Allen & Kennard, 1993)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .994
_diffrn_measured_fraction_theta_max .994
_diffrn_measurement_device       'Rigaku AFC7S Difractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .087
_diffrn_reflns_av_sigmaI/netI    .031
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4432
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.180
_exptl_absorpt_correction_T_max  .85
_exptl_absorpt_correction_T_min  .61
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;(MSC/AFC Diffractometer Control Software; Molecular Structure Corporation,
 1988)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             780
_exptl_crystal_size_max          .38
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .14
_refine_diff_density_max         1.28
_refine_diff_density_min         -.68
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .06(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         4255
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          .067
_refine_ls_R_factor_gt           .062
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.067P)^2^+9.528P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .193
_reflns_number_gt                3935
_reflns_number_total             4255
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            da1146.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (20 times).

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

The following automatic conversions were performed:

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

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (20
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C12 H12 Mn N2 O5 S2 '
_cod_database_code               2011694
_cod_database_fobs_code          2011694