Diaquabis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')manganese(II) sulfate hexahydrate
Zhang, Chun; Zhu, Hong-lin; Acta Crystallographica Section E 66 (2010) m1446–m1447; doi:10.1107/S160053681004211X

data_2227469
_publ_section_title
;
 Diaquabis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')manganese(II)
 sulfate hexahydrate
;
_journal_coeditor_code           GW2091
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1446
_journal_page_last               m1447
_journal_paper_doi               10.1107/S160053681004211X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Mn (C12 H8 N2)2 (H2 O)2] S O4, 6H2 O'
_chemical_formula_moiety         'C24 H20 Mn N4 O2 2+, O4 S 2-, 6(H2 O)'
_chemical_formula_sum            'C24 H32 Mn N4 O12 S'
_chemical_formula_weight         655.54
_chemical_name_systematic
;
Diaquabis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')manganese(II) sulfate
hexahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.55(3)
_cell_angle_beta                 91.79(3)
_cell_angle_gamma                110.56(3)
_cell_formula_units_Z            2
_cell_length_a                   10.153(2)
_cell_length_b                   12.086(2)
_cell_length_c                   13.309(3)
_cell_measurement_reflns_used    13888
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.02
_cell_volume                     1420.3(7)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13888
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             682
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.583
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         6388
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.190
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0479
_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^)+(0.0566P)^2^+3.5944P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.1471
_reflns_number_gt                5780
_reflns_number_total             6388
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gw2091.cif
_cod_data_source_block           I
_cod_original_cell_volume        1420.2(5)
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_database_code               2227469
_cod_database_fobs_code          2227469