μ-Decanedioato-bis[aquabis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')manganese(II)] dinitrate–sebacic acid–water (1/1/2)
Feng, Ye-Qiang; Long, Jian; Li, Juan; Acta Crystallographica Section E 67 (2011) m80–m81; doi:10.1107/S1600536810051615

data_2228679
_publ_section_title
;
 \m-Decanedioato-bis[aquabis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')manganese(II)]
 dinitrate--sebacic acid--water (1/1/2)
;
_journal_coeditor_code           BX2333
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m80
_journal_page_last               m81
_journal_paper_doi               10.1107/S1600536810051615
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Mn2 (C10 H16 O4) (C12 H8 N2)4 (H2 O)2] (N O3)2, C10 H18 O4, 2H2 O'
_chemical_formula_moiety
'C58 H52 Mn2 N8 O6, 2(N O3 -), C10 H18 O4, 2(H2 O)'
_chemical_formula_sum            'C68 H74 Mn2 N10 O18'
_chemical_formula_weight         1429.00
_chemical_name_systematic
;
\m-Decanedioato-bis[aquabis(1,10-phenanthroline-
\k^2^<i>N</i>,<i>N</i>')manganese(II)] dinitrate--sebacic acid--water (1/1/2)
;
_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
_cell_angle_alpha                76.6780(10)
_cell_angle_beta                 66.8450(10)
_cell_angle_gamma                81.9710(10)
_cell_formula_units_Z            1
_cell_length_a                   11.6712(3)
_cell_length_b                   12.5316(3)
_cell_length_c                   12.8561(3)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      1.67
_cell_volume                     1679.79(7)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEXII'
_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  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25302
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.455
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             746
_exptl_crystal_size_max          .583
_exptl_crystal_size_mid          .326
_exptl_crystal_size_min          .130
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.378
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         7666
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0361
_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^)+(0.0300P)^2^+0.5800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0851
_reflns_number_gt                6144
_reflns_number_total             7666
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bx2333.cif
_cod_data_source_block           I
_cod_database_code               2228679
_cod_database_fobs_code          2228679