Tetraaquabis{5-[4-(imidazol-1-yl-κ<i>N</i>^3^)phenyl]tetrazolido}manganese(II)
Cheng, Xiao-Chun; Acta Crystallographica Section E 67 (2011) m1757–; doi:10.1107/S1600536811047428

data_2232908
_publ_section_title
;
 Tetraaquabis{5-[4-(imidazol-1-yl-\k<i>N</i>^3^)phenyl]tetrazolido}manganese(II)
;
_journal_coeditor_code           PV2481
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1757
_journal_paper_doi               10.1107/S1600536811047428
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mn (C10 H7 N6)2 (H2 O)4]'
_chemical_formula_moiety         'C20 H22 Mn N12 O4'
_chemical_formula_sum            'C20 H22 Mn N12 O4'
_chemical_formula_weight         549.44
_chemical_name_systematic
;
Tetraaquabis{5-[4-(imidazol-1-yl-\k<i>N</i>^3^)phenyl]tetrazolido}manganese(II)
;
_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                80.758(5)
_cell_angle_beta                 75.880(4)
_cell_angle_gamma                88.791(5)
_cell_formula_units_Z            1
_cell_length_a                   8.415(3)
_cell_length_b                   8.458(3)
_cell_length_c                   8.722(3)
_cell_measurement_reflns_used    2041
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.43
_cell_volume                     594.1(4)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2000)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\f and \w 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  0.0137
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3143
_diffrn_reflns_theta_full        25.60
_diffrn_reflns_theta_max         25.60
_diffrn_reflns_theta_min         2.44
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  0.8876
_exptl_absorpt_correction_T_min  0.8876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             283
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.300
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2198
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0330
_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^)+(0.0442P)^2^+0.2267P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0881
_reflns_number_gt                2027
_reflns_number_total             2198
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2481.cif
_cod_data_source_block           I
_cod_database_code               2232908
_cod_database_fobs_code          2232908