Poly[[diaqua(<i>N</i>,<i>N</i>-dimethylformamide-κ<i>O</i>)manganese(II)]-μ~3~-sulfato]
Deng, Zhao-Peng; Gao, Shan; Huo, Li-Hua; Zhao, Hui; Acta Crystallographica Section C 63 (2007) m225–m227; doi:10.1107/S010827010701791X

data_2015967
_publ_section_title
Poly[[diaqua(<i>N</i>,<i>N</i>-dimethylformamide-\k<i>O</i>)manganese(II)]-\m~3~-sulfato]
_journal_coeditor_code           SQ3072
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m225
_journal_page_last               m227
_journal_paper_doi               10.1107/S010827010701791X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn (S O4) (C3 H7 N O) (H2 O)2]'
_chemical_formula_moiety         'C3 H11 Mn N O7 S'
_chemical_formula_sum            'C3 H11 Mn N O7 S'
_chemical_formula_weight         260.13
_chemical_name_systematic
;
Poly[[diaqua(N,N-dimethylformamide-\kO)manganese(II)]-\m~3~-sulfato]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 111.87(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.890(2)
_cell_length_b                   7.7642(16)
_cell_length_c                   12.272(3)
_cell_measurement_reflns_used    8836
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.16
_cell_volume                     962.9(4)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \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  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0157
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9196
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.595
_exptl_absorpt_correction_T_max  0.731
_exptl_absorpt_correction_T_min  0.593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.406
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         2201
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0201
_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^)+(0.0314P)^2^+0.3428P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0552
_reflns_number_gt                2117
_reflns_number_total             2201
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3072.cif
_cod_data_source_block           I
_cod_original_cell_volume        963.0(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2015967
_cod_database_fobs_code          2015967