Tetraaqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')manganese(II) sulfate dihydrate
Ma, Chengbing; Chen, Feng; Zhang, Xiaofeng; Chen,Changneng; Liu, Qiutian; Acta Crystallographica Section C 58 (2002) m401–m403; doi:10.1107/S0108270102009320

data_2012826
_publ_section_title
;
 Tetraaqua(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')manganese(II)
 sulfate dihydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m401
_journal_page_last               m403
_journal_paper_doi               10.1107/S0108270102009320
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Mn (C12 H8 N2) (H2 O)4] S O4, 2H2 O'
_chemical_formula_moiety         'C12 H20 Mn N2 O10 S'
_chemical_formula_sum            'C12 H20 Mn N2 O10 S'
_chemical_formula_weight         439.30
_chemical_name_systematic
;
Tetraaqua(1,10-phenanthroline-\k^2^N,N')manganese(II) sulfate 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           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.8713(2)
_cell_length_b                   18.51160(10)
_cell_length_c                   22.1042(5)
_cell_measurement_reflns_used    5079
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      1.84
_cell_volume                     3629.99(12)
_computing_cell_refinement       'SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'XPREP in SHELXTL (Siemens, 1994)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Siemens CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11327
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.896
_exptl_absorpt_correction_T_max  0.718
_exptl_absorpt_correction_T_min  0.526
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          .57
_exptl_crystal_size_mid          .44
_exptl_crystal_size_min          .37
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.298
_refine_ls_extinction_coef       0.0031(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         3190
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_gt           0.0383
_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^)+(0.0421P)^2^+1.5395P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0967
_reflns_number_gt                2293
_reflns_number_total             3190
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1575.cif
_cod_data_source_block           I
_cod_original_cell_volume        3630.00(12)
_cod_database_code               2012826
_cod_database_fobs_code          2012826