Tetraaquabis[4-(dimethylamino)benzoato-κ<i>O</i>]manganese(II) dihydrate
Hökelek, Tuncer; Necefoğlu, Hacali; Acta Crystallographica Section E 63 (2007) m821–m823; doi:10.1107/S1600536807007799

data_2212743
_publ_section_title
;
 Tetraaquabis[4-(dimethylamino)benzoato-\k<i>O</i>]manganese(II)
 dihydrate
;
_journal_coeditor_code           XU2210
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m821
_journal_page_last               m823
_journal_paper_doi               10.1107/S1600536807007799
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn (C9 H10 N O2)2 (H2 O)4] , 2H2 O'
_chemical_formula_moiety         'C18 H28 Mn N2 O8 , 2H2 O'
_chemical_formula_sum            'C18 H32 Mn N2 O10'
_chemical_formula_weight         491.40
_chemical_name_systematic
;
Tetraaquabis[4-(dimethylamino)benzoato-\kO]manganese(II) dihydrate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2047(13)
_cell_length_b                   26.101(4)
_cell_length_c                   12.141(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      2.6
_cell_volume                     2283.1(7)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.96
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measurement_device_type  'Enraf--Nonius Turbo-CAD-4'
_diffrn_measurement_method       'non-profiled \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.052
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2228
_diffrn_reflns_theta_full        74.1
_diffrn_reflns_theta_max         74.1
_diffrn_reflns_theta_min         3.3
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.190
_exptl_absorpt_correction_T_max  0.271
_exptl_absorpt_correction_T_min  0.261
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.59
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2228
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.259
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0817P)^2^+2.0253P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1526
_refine_ls_wR_factor_ref         0.1763
_reflns_number_gt                1438
_reflns_number_total             2228
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2210.cif
_cod_data_source_block           I
_cod_database_code               2212743
_cod_database_fobs_code          2212743