Pentaaqua[5,5'-(<i>m</i>-phenylene)ditetrazolato-κ<i>N</i>^2^]manganese(II) dihydrate
Lü, Yuanqi; Acta Crystallographica Section E 64 (2008) m1255–; doi:10.1107/S1600536808028316

data_2219568
_publ_section_title
;
 Pentaaqua[5,5'-(<i>m</i>-phenylene)ditetrazolato-\k<i>N</i>^2^]manganese(II)
 dihydrate
;
_journal_coeditor_code           EZ2139
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1255
_journal_paper_doi               10.1107/S1600536808028316
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Mn (C8 H4 N8)2 (H2 O)5] , 2H2 O'
_chemical_formula_moiety         'C8 H14 Mn N8 O5 , 2H2 O'
_chemical_formula_sum            'C8 H18 Mn N8 O7'
_chemical_formula_weight         393.24
_chemical_name_systematic
;
Pentaaqua[5,5'-(m-phenylene)ditetrazolato-\k<i>N</i>^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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'With SHELXTL software package'
_cell_angle_alpha                68.2960(10)
_cell_angle_beta                 77.213(3)
_cell_angle_gamma                77.280(5)
_cell_formula_units_Z            2
_cell_length_a                   6.59320(10)
_cell_length_b                   10.0711(2)
_cell_length_c                   12.9857(3)
_cell_measurement_reflns_used    3628
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.7
_cell_volume                     772.10(3)
_computing_cell_refinement       'SMART (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      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7710
_diffrn_reflns_theta_full        28.07
_diffrn_reflns_theta_max         28.07
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.909
_exptl_absorpt_correction_T_max  0.9309
_exptl_absorpt_correction_T_min  0.7981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             406
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3704
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          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^)+(0.0414P)^2^+0.3671P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0947
_reflns_number_gt                2846
_reflns_number_total             3704
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ez2139.cif
_cod_data_source_block           global
_cod_database_code               2219568