Hexakis[μ-9-methyl-3-(1<i>H</i>-tetrazol-5-io)-4<i>H</i>-pyrido[1,2-<i>a</i>]pyrimidin-4-onato(2–)]tricadmium(II)
Jia-Ming, Li; Guo-Ping Yong; Zhao-Peng Yu; Zhi-Yong Wang; Acta Crystallographica Section E 62 (2006) m327–m328; doi:10.1107/S1600536806001358

data_2208223
_publ_section_title
Hexakis[\m-9-methyl-3-(1<i>H</i>-tetrazol-5-io)-4<i>H</i>-pyrido[1,2-<i>a</i>]pyrimidin-4-onato(2--)]tricadmium(II)
_journal_coeditor_code           XU6104
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m327
_journal_page_last               m328
_journal_paper_doi               10.1107/S1600536806001358
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cd3 (C10 H7 N6 O)6]'
_chemical_formula_moiety         'C60 H42 Cd3 N36 O6'
_chemical_formula_sum            'C60 H42 Cd3 N36 O6'
_chemical_formula_weight         1700.53
_chemical_name_systematic
;
Hexakis[\m-9-methyl-3-(1H-tetrazol-5-io)-4H-pyrido[1,2-a]pyrimidin-4-
onato(2-)]tricadmium(II)
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   18.302(3)
_cell_length_b                   18.302(3)
_cell_length_c                   31.099(6)
_cell_measurement_reflns_used    15120
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      1.8
_cell_volume                     9021(3)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_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      293(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_av_sigmaI/netI    0.037
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            15306
_diffrn_reflns_theta_full        28.3
_diffrn_reflns_theta_max         28.3
_diffrn_reflns_theta_min         1.8
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.141
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             5076.0
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.88
_refine_diff_density_min         -0.66
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2466
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.048
_refine_ls_R_factor_gt           0.032
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0385P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.074
_refine_ls_wR_factor_ref         0.079
_reflns_number_gt                1874
_reflns_number_total             2466
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu6104.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R -3c'
_cod_database_code               2208223
_cod_database_fobs_code          2208223