Crystal structure of diaqua-bis(1,10-phenanthroline)manganese(II) thiophene-2,5-dicarboxylate octahydrate, [Mn(H2O)2(C12H8N2)2][C6H2O4S] · 8H2O
Xiu-Mei Li; Yan-Ling Niu; Qing-Wei Wang; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 121–; doi:

data_8102621
_publ_section_title
;
 Crystal structure of diaqua-bis(1,10-phenanthroline)manganese(II)
 thiophene-2,5-dicarboxylate octahydrate, [Mn(H2O)2(C12H8N2)2][C6H2O4S]
 &#x00B7; 8H2O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              121
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C24 H20 Mn N4 O2, C6 H2 O4 S, 8(H2 O)'
_chemical_formula_sum            'C30 H38 Mn N4 O14 S'
_chemical_formula_weight         765.64
_chemical_name_systematic
; 
diaqua-(1,10-phenanthroline)manganese(II)
thiophene-2,5-dicarboxylate octahydrate, 
[Mn(H~2~O)~2~(C~12~H~8~N~2~)~2~][C~6~H~2~O~4~S].8H~2~O
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.1550(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.8159(11)
_cell_length_b                   23.7411(19)
_cell_length_c                   10.4572(9)
_cell_measurement_reflns_used    5800
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      1.71
_cell_volume                     3427.6(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SHELXS-97 (Sheldrick, 1990)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      292(2)
_diffrn_detector_area_resol_mean 'Bruker CCD diffractometer'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  MoK\a
_diffrn_measurement_method       'sealed tube'
_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  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18134
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         'w\ scan'
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1596
_exptl_crystal_size_max          0.245
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.076
_refine_diff_density_max         1.476
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6342
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0416
_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^)+(0.0634P)^2^+3.3070P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1166
_reflns_number_gt                5827
_reflns_number_total             6342
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2857.cff
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8102621