Crystal structure of hexaaquamagnesium(II) bis((E)-4-((4-(dimethylamino)phenyl)diazenyl)benzenesulfonate), C28H40MgN6O12S2
Park, Garam; Oh, In-Hwan; Park, Seong-Hun; Zeitschrift für Kristallographie - New Crystal Structures 235 (2019) 85–86; doi:10.1515/ncrs-2019-0509

data_8105025
_publ_section_title
;
 Crystal structure of hexaaquamagnesium(II)
 bis((E)-4-((4-(dimethylamino)phenyl)diazenyl)benzenesulfonate),
 C28H40MgN6O12S2
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              85
_journal_page_last               86
_journal_paper_doi               10.1515/ncrs-2019-0509
_journal_volume                  235
_journal_year                    2019
_chemical_formula_moiety
;
2(C14 H14 N3 O3 S), H12 Mg
;
_chemical_formula_sum            'C28 H40 Mg N6 O12 S2'
_chemical_formula_weight         741.1
_chemical_name_systematic
; 
 Magnesium (II) 4-[[(4-dimethylamino)phenyl]-azo]benzenesulfonate hexahydrate
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.519(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.1988(3)
_cell_length_b                   7.1103(4)
_cell_length_c                   38.7135(4)
_cell_measurement_reflns_used    2300
_cell_measurement_temperature    293
_cell_measurement_theta_max      24
_cell_measurement_theta_min      3
_cell_volume                     1705.71(13)
_computing_cell_refinement       'Bruker SAINT [15]'
_computing_data_collection       'Bruker SMART [17]'
_computing_data_reduction        'Bruker SAINT [15]'
_computing_molecular_graphics
;
Diamond Version 3.2.e [19]
;
_computing_structure_refinement  'Jana 2006[14]'
_computing_structure_solution    'SIR 2014 [18]'
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD area detetor'
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'Bruker APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.035
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            36443
_diffrn_reflns_theta_full        30.11
_diffrn_reflns_theta_max         30.11
_diffrn_reflns_theta_min         2.91
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.244
_exptl_absorpt_correction_T_max  0.8779
_exptl_absorpt_correction_T_min  0.8626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS [15]'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.4429
_exptl_crystal_description       rectangles
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.39
_refine_ls_goodness_of_fit_ref   1.27
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    24
_refine_ls_number_parameters     279
_refine_ls_number_reflns         4256
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.0164
_refine_ls_shift/su_mean         0.0011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.0755
_reflns_number_gt                2448
_reflns_number_total             4256
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            suppl_ncrs-2019-0509_suppl.cif
_cod_data_source_block           p109_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_formula_sum        'C28 H40 Mg1 N6 O12 S2'
_cod_database_code               8105025
_jana2006_hkl_file
;