Crystal structure of hexaaquamanganese(II) bis((E)-4-((4-(dimethylamino)phenyl)diazenyl)benzenesulfonate), C28H40MnN6O12S2
Oh, In-Hwan; Kim, Jee Yeon; Park, Seong-Hun; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 369–371; doi:10.1515/ncrs-2014-9088

data_8106877
_publ_section_title
;
 Crystal structure of hexaaquamanganese(II)
 bis((E)-4-((4-(dimethylamino)phenyl)diazenyl)benzenesulfonate),
 C28H40MnN6O12S2
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              369
_journal_page_last               371
_journal_paper_doi               10.1515/ncrs-2014-9088
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety
;
'2(C14 H14 N3 O3 S), H12 Mn'
;
_chemical_formula_sum            'C28 H40 Mn N6 O12 S2'
_chemical_formula_weight         771.72
_chemical_name_systematic
;
hexaaquamanganese(II) bis((E)-4-((4-(dimethylamino)phenyl)diazenyl)
benzenesulfonate)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 91.283(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            2
_cell_length_a                   6.211(5)
_cell_length_b                   7.146(5)
_cell_length_c                   38.895(5)
_cell_measurement_reflns_used    2300
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.09
_cell_measurement_theta_min      2.87
_cell_volume                     1725.9(19)
_computing_cell_refinement       'Bruker SAINT [15]'
_computing_data_collection       'Bruker SMART [16]'
_computing_data_reduction        'Bruker SAINT [15]'
_computing_molecular_graphics
;
Diamond Version 3.2.e [19]
;
_computing_publication_material  'PublCIF [20]'
_computing_structure_refinement  'SHELXL-2014 [14]'
_computing_structure_solution    'WINGX SIR92 [18]'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'CCD area detetor'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0876
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            10378
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         28.278
_diffrn_reflns_theta_min         2.095
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  0.9830
_exptl_absorpt_correction_T_min  0.8471
_exptl_absorpt_correction_type   'semi-empirical from equivalents'
_exptl_absorpt_process_details   'Bruker SADABS [17]'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_description       prism
_exptl_crystal_F_000             806
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4134
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1585
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0411P)^2^+0.4530P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1307
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1901
_reflns_number_total             4134
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2014-9088_suppl.cif
_cod_data_source_block           0O3_14MO
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8106877
_shelx_estimated_absorpt_t_min   0.847
_shelx_estimated_absorpt_t_max   0.983