Diaquabis[5-(1<i>H</i>-tetrazol-5-ylamino-κ<i>N</i>^4^)tetrazolato-κ<i>N</i>^1^]manganese(II) dihydrate
Lin, Jiao-Min; Guan, Yang-Fan; Dong, Wen; Acta Crystallographica Section E 63 (2007) m3017–m3017; doi:10.1107/S1600536807057091

data_2216580
_publ_section_title
;Diaquabis[5-(1<i>H</i>-tetrazol-5-ylamino-\k<i>N</i>^4^)tetrazolato-\k<i>N</i>^1^]manganese(II)
 dihydrate
;
_journal_coeditor_code           HY2096
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3017
_journal_page_last               m3017
_journal_paper_doi               10.1107/S1600536807057091
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn (C2 H2 N9)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C4 H12 Mn N18 O4'
_chemical_formula_sum            'C4 H12 Mn N18 O4'
_chemical_formula_weight         431.26
_chemical_name_systematic
;
Diaquabis[5-(1<i>H</i>-tetrazol-5-ylamino-\kN^4^)tetrazolato-
\k<i>N</i>^1^]manganese(II) dihydrate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.8048(12)
_cell_length_b                   6.8674(6)
_cell_length_c                   15.1623(12)
_cell_measurement_reflns_used    2291
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.470
_cell_measurement_theta_min      2.69
_cell_volume                     1541.6(2)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0835
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23612
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    0.923
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             876.0
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.542
_refine_diff_density_min         -0.466
_refine_ls_extinction_coef       0.0043(13)
_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   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         1764
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0516
_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^)+(0.0848P)^2^+0.1407P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1449
_reflns_number_gt                1148
_reflns_number_total             1764
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            hy2096.cif
_cod_data_source_block           I
_cod_database_code               2216580
_cod_database_fobs_code          2216580