<i>catena</i>-Poly[[[diaquamanganese(II)]-bis[μ-1,3-bis(1<i>H</i>-imidazol-1-ylmethyl)benzene-κ^2^<i>N</i>^3^:<i>N</i>^3'^]] dinitrate]
Wang, Xiao-Dan; Hou, Guang-Feng; Yu, Ying-Hui; Gao, Jin-Sheng; Acta Crystallographica Section E 67 (2011) m1480–; doi:10.1107/S1600536811039882

data_2232198
_publ_section_title
;
 <i>catena</i>-Poly[[[diaquamanganese(II)]-bis[\m-1,3-bis(1<i>H</i>-imidazol-1-ylmethyl)benzene-\k^2^<i>N</i>^3^:<i>N</i>^3'^]]
 dinitrate]
;
_journal_coeditor_code           CV5155
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1480
_journal_paper_doi               10.1107/S1600536811039882
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mn (C14 H14 N4)2 (H2 O)2] (N O3)2'
_chemical_formula_moiety         'C28 H32 Mn N8 O2 2+, 2(N O3 -)'
_chemical_formula_sum            'C28 H32 Mn N10 O8'
_chemical_formula_weight         691.58
_chemical_name_systematic
;
<i>catena</i>-Poly[[[diaquamanganese(II)]-bis[\m-1,3-bis(1<i>H</i>-imidazol-1-
ylmethyl)benzene-\k^2^<i>N</i>^3^:<i>N</i>^3'^]] dinitrate]
;
_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                98.11(3)
_cell_angle_beta                 108.42(3)
_cell_angle_gamma                98.77(3)
_cell_formula_units_Z            1
_cell_length_a                   8.393(7)
_cell_length_b                   9.843(7)
_cell_length_c                   10.634(7)
_cell_measurement_reflns_used    4631
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      3.01
_cell_volume                     806.8(11)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_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  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6692
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.473
_exptl_absorpt_correction_T_max  0.9226
_exptl_absorpt_correction_T_min  0.8421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             359
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.309
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3567
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0490
_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^)+(0.0481P)^2^+0.2405P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1240
_reflns_number_gt                2387
_reflns_number_total             3567
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv5155.cif
_cod_data_source_block           global
_cod_original_cell_volume        806.8(10)
_cod_database_code               2232198