Hexaaquamanganese(II) bis[hydrogen (4-aminophenyl)arsonate] tetrahydrate
Smith, Graham; Wermuth, Urs D.; IUCrData 1 (2016) x161985–; doi:10.1107/S2414314616019854

data_1544794
_publ_section_title
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 Hexaaquamanganese(II) bis[hydrogen (4-aminophenyl)arsonate] tetrahydrate
;
_journal_coeditor_code           BT4034
_journal_issue                   12
_journal_name_full               IUCrData
_journal_page_first              x161985
_journal_paper_doi               10.1107/S2414314616019854
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          '[Mn (H2 O1)6] (C6 H7 As N O3)2, 4H2 O'
_chemical_formula_moiety         'H12 Mn O6 2+, 2(C6 H7 As N O3 -), 4(H2 O)'
_chemical_formula_sum            'C12 H34 As2 Mn N2 O16'
_chemical_formula_weight         667.19
_chemical_name_common            'manganese(II) <i>p</i>-arsanilate decahydrate'
_chemical_name_systematic
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Hexaaquamanganese(II) bis[hydrogen (4-aminophenyl)arsonate] tetrahydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.951(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.2040(9)
_cell_length_b                   6.7388(3)
_cell_length_c                   13.0699(8)
_cell_measurement_reflns_used    1801
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.18
_cell_measurement_theta_min      3.89
_cell_volume                     1273.91(13)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008) within WinGX (Farrugia, 2012)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 16.077
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-S CCD-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5155
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.34
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.168
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             678
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.457
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2496
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0272
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0288P)^2^+0.7443P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0635
_refine_ls_wR_factor_ref         0.0679
_reflns_number_gt                2128
_reflns_number_total             2496
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt4034sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1544794
_cod_database_fobs_code          1544794