Tetraaquabis[5-(pyridin-3-yl)tetrazolido-κ<i>N</i>^5^]manganese(II) tetrahydrate
Qi, Chen; He, Xiang; Shao, Min; Li, Ming-Xing; Acta Crystallographica Section E 68 (2012) m890–; doi:10.1107/S160053681202510X

data_2235429
_publ_section_title
;
 Tetraaquabis[5-(pyridin-3-yl)tetrazolido-\k<i>N</i>^5^]manganese(II)
 tetrahydrate
;
_journal_coeditor_code           GK2497
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m890
_journal_paper_doi               10.1107/S160053681202510X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Mn (C6 H4 N5)2 (H2 O)4], 4H2 O'
_chemical_formula_moiety         'C12 H16 Mn N10 O4, 4(H2 O)'
_chemical_formula_sum            'C12 H24 Mn N10 O8'
_chemical_formula_weight         491.35
_chemical_name_systematic
;
Tetraaquabis[5-(pyridin-3-yl)tetrazolido-\k<i>N</i>^5^]manganese(II)
tetrahydrate
;
_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                84.878(10)
_cell_angle_beta                 65.347(8)
_cell_angle_gamma                72.571(10)
_cell_formula_units_Z            1
_cell_length_a                   8.137(8)
_cell_length_b                   8.629(8)
_cell_length_c                   8.761(8)
_cell_measurement_reflns_used    1565
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.28
_cell_measurement_theta_min      2.48
_cell_volume                     533.0(9)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'APEX2 (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2785
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             255
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.320
_refine_ls_extinction_coef       0.063(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         1850
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0316
_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^)+(0.0343P)^2^+0.2064P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0796
_reflns_number_gt                1712
_reflns_number_total             1850
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            gk2497.cif
_cod_data_source_block           I
_cod_database_code               2235429
_cod_database_fobs_code          2235429