Bis[nitratobis(pentafluorobenzoato)(1,10-phenanthroline-κ^2^<i>N,N</i>')manganese(II)] dinitratobis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')manganese(II)
Zhang, Xiangdong; Ge, Chunhua; Zhang, Xiaoyan; Guo, Ya'nan; Liu, Qitao; Acta Crystallographica Section E 63 (2007) m2237–m2238; doi:10.1107/S160053680703557X

data_2214604
_publ_section_title
;Bis[nitratobis(pentafluorobenzoato)(1,10-phenanthroline-\k^2^<i>N,N</i>')manganese(II)]
 dinitratobis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')manganese(II)
;
_journal_coeditor_code           CV2276
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2237
_journal_page_last               m2238
_journal_paper_doi               10.1107/S160053680703557X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Mn (C7 F5 O2) (N O3) (C12 H8 N2)2 ]2, [Mn (N O3 )2 (C12 H8 N2 )2]'
_chemical_formula_moiety         '2(C31 H16 F5 Mn N5 O5), C24 H16 Mn N6 O6 '
_chemical_formula_sum            'C86 H48 F10 Mn3 N16 O16'
_chemical_formula_weight         1916.22
_chemical_name_systematic
;
Bis[bis(1,10-phenanthroline-\k^2^<i>N,N</i>')\
(pentafluorobenzenecarboxylato)nitratomanganese(II)]
[bis(1,10-phenanthroline-\k^2^N,N')dinitratomanganese(II)]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 110.7560(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   45.889(3)
_cell_length_b                   10.1112(6)
_cell_length_c                   17.7948(10)
_cell_measurement_reflns_used    749
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22.71
_cell_measurement_theta_min      2.56
_cell_volume                     7720.8(8)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21136
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 44
_diffrn_standards_number         8
_exptl_absorpt_coefficient_mu    0.592
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3876
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         7585
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0391
_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^)+(0.0449P)^2^+5.7994P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0968
_reflns_number_gt                6126
_reflns_number_total             7585
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cv2276.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2214604
_cod_database_fobs_code          2214604