Hexaaquamanganese(II) dichloride 4,4'-bipyridine <i>N</i>,<i>N</i>'-dioxide disolvate dihydrate
Song, Hui-Hua; Ma, Bao-Qing; Acta Crystallographica Section E 63 (2007) m1010–m1012; doi:10.1107/S160053680701001X

data_2213011
_publ_section_title
;
 Hexaaquamanganese(II) dichloride 4,4'-bipyridine
 <i>N</i>,<i>N</i>'-dioxide disolvate dihydrate
;
_journal_coeditor_code           SJ2238
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1010
_journal_page_last               m1012
_journal_paper_doi               10.1107/S160053680701001X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn (H2 O)6] Cl2 , 2C10 H8 N2 O2 , 2H2 O'
_chemical_formula_moiety         'H12 Mn1 O6 2+ , 2Cl - , 2C10 H8 N2 O2 , 2H2 O'
_chemical_formula_sum            'C20 H32 Cl2 Mn N4 O12'
_chemical_formula_weight         646.34
_chemical_name_systematic
;
Hexaaquamanganese(II) dichloride 4,4'-bipyridine N,N'-dioxide disolvate
dihydrate
;
_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
_cell_angle_alpha                83.965(5)
_cell_angle_beta                 73.407(4)
_cell_angle_gamma                88.769(4)
_cell_formula_units_Z            1
_cell_length_a                   6.8062(2)
_cell_length_b                   10.2999(5)
_cell_length_c                   10.5095(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15.6732
_cell_measurement_theta_min      8.7341
_cell_volume                     702.13(6)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4 MACH3'
_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  0.0084
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3249
_diffrn_reflns_theta_full        27.01
_diffrn_reflns_theta_max         27.01
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        1.1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.726
_exptl_absorpt_correction_T_max  0.9970
_exptl_absorpt_correction_T_min  0.9776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             335
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.347
_refine_ls_extinction_coef       0.0441(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         3075
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0578P)^2^+0.5777P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1197
_reflns_number_gt                2684
_reflns_number_total             3075
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2238.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2213011
_cod_database_fobs_code          2213011