Diaquabis[5-(pyrazin-2-yl)tetrazolato]cadmium(II)
Wen-Dong Song; Dan-Li Xi; Acta Crystallographica Section E 62 (2006) m2841–m2842; doi:10.1107/S1600536806039274

data_2210944
_publ_section_title
;
 Diaquabis[5-(pyrazin-2-yl)tetrazolato]cadmium(II)
;
_journal_coeditor_code           CV2122
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2841
_journal_page_last               m2842
_journal_paper_doi               10.1107/S1600536806039274
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cd (C5 H3 N6)2 (H2 O)2]'
_chemical_formula_moiety         'C10 H10 Cd N12 O2'
_chemical_formula_sum            'C10 H10 Cd N12 O2'
_chemical_formula_weight         442.70
_chemical_name_systematic
;
Diaquabis[5-(pyrazin-2-yl)tetrazolato]cadmium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 104.005(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.8990(3)
_cell_length_b                   12.0111(5)
_cell_length_c                   10.9441(6)
_cell_measurement_reflns_used    1764
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.18
_cell_measurement_theta_min      2.56
_cell_volume                     752.38(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0192
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5386
_diffrn_reflns_theta_full        27.75
_diffrn_reflns_theta_max         27.75
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.489
_exptl_absorpt_correction_T_max  0.8075
_exptl_absorpt_correction_T_min  0.7550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.954
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.334
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         1764
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0205
_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^)+(0.0215P)^2^+0.2919P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0488
_refine_ls_wR_factor_ref         0.0521
_reflns_number_gt                1454
_reflns_number_total             1764
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2122.cif
_cod_data_source_block           I
_cod_original_cell_volume        752.38(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2210944
_cod_database_fobs_code          2210944