Tris(3,3'-diamino-2,2'-bipyridine)manganese(II) dinitrate
Shi, Jing-Min; Chen, Ju-Na; Liu, Lian-Dong; Acta Crystallographica Section E 62 (2006) m2151–m2152; doi:10.1107/S1600536806031114

data_2210279
_publ_section_title
;
 Tris(3,3'-diamino-2,2'-bipyridine)manganese(II) dinitrate
;
_journal_coeditor_code           HK2090
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2151
_journal_page_last               m2152
_journal_paper_doi               10.1107/S1600536806031114
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Mn (C10 H10 N4)3] (N O3)2'
_chemical_formula_moiety         'C30 H30 Mn N12 2+, 2N O3 -'
_chemical_formula_sum            'C30 H30 Mn N14 O6'
_chemical_formula_weight         737.62
_chemical_name_systematic
;
Tris(3,3'-diamino-2,2'-bipyridine)manganese(II) dinitrate
;
_space_group_IT_number           155
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   14.7149(16)
_cell_length_b                   14.7149(16)
_cell_length_c                   13.229(3)
_cell_measurement_reflns_used    1098
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.339
_cell_measurement_theta_min      2.219
_cell_volume                     2480.7(7)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL  (Bruker, 2001)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4198
_diffrn_reflns_theta_full        25.95
_diffrn_reflns_theta_max         25.95
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.466
_exptl_absorpt_correction_T_max  0.9126
_exptl_absorpt_correction_T_min  0.8428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1143
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.137
_refine_ls_abs_structure_details 'Flack (1983), with 480 Friedel pairs'
_refine_ls_abs_structure_Flack   0.47(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         615
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0557P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0891
_reflns_number_gt                572
_reflns_number_total             615
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2090.cif
_cod_data_source_block           I
_cod_original_cell_volume        2480.8(7)
_cod_original_sg_symbol_Hall     'R 3 2'
_cod_original_sg_symbol_H-M      'R 3 2'
_cod_database_code               2210279
_cod_database_fobs_code          2210279