Tetraaquabis{5-[2-(1<i>H</i>-tetrazol-5-yl)ethenyl]pyrazolato-κ<i>N</i>^2^}manganese(II) dihydrate
Hu, Tuoping; Acta Crystallographica Section E 64 (2008) m772–; doi:10.1107/S1600536808012464

data_2218579
_publ_section_title
;Tetraaquabis{5-[2-(1<i>H</i>-tetrazol-5-yl)ethenyl]pyrazolato-\k<i>N</i>^2^}manganese(II)
 dihydrate
;
_journal_coeditor_code           YA2068
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m772
_journal_paper_doi               10.1107/S1600536808012464
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Mn (C4 H3 N8)2 (H2 O)4], 2H2 O'
_chemical_formula_moiety         'C8 H14 Mn N16 O4, 2(H2 O)'
_chemical_formula_sum            'C8 H18 Mn N16 O6'
_chemical_formula_weight         489.32
_chemical_name_systematic
;
Tetraaquabis{5-[2-(1H-tetrazol-5-yl)ethenyl]pyrazolato-\kN^2^}manganese(II)
dihydrate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                84.4050(10)
_cell_angle_beta                 89.4570(10)
_cell_angle_gamma                67.0160(10)
_cell_formula_units_Z            1
_cell_length_a                   6.2296(2)
_cell_length_b                   7.0093(2)
_cell_length_c                   12.1212(3)
_cell_measurement_reflns_used    7983
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      33.5
_cell_measurement_theta_min      3.2
_cell_volume                     484.70(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_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      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.015
_diffrn_reflns_av_sigmaI/netI    0.013
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9107
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         33.5
_diffrn_reflns_theta_min         3.2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.75
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             251
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.22
_refine_ls_extinction_coef       0.022(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         3246
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.023
_refine_ls_R_factor_gt           0.022
_refine_ls_shift/su_max_lt       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^)+(0.039P)^2^+0.093P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.068
_refine_ls_wR_factor_ref         0.068
_reflns_number_gt                3149
_reflns_number_total             3246
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya2068.cif
_cod_data_source_block           I
_cod_database_code               2218579
_cod_database_fobs_code          2218579