Poly[(μ-β-hexacosaoxidooctamolybdato)tetrakis[3-(2-pyridyl)pyrazole]dizinc(II)]
Hao, Lujiang; Liu, Bo; Acta Crystallographica Section E 66 (2010) m879–; doi:10.1107/S1600536810025286

data_2226879
_publ_section_title
;
 Poly[(\m-\b-hexacosaoxidooctamolybdato)tetrakis[3-(2-pyridyl)pyrazole]dizinc(II)]
;
_journal_coeditor_code           HB5511
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m879
_journal_paper_doi               10.1107/S1600536810025286
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Mo8 Zn2 O26 (C8 H7 N3)4]'
_chemical_formula_moiety         'C16 H14 Mo4 N6 O13 Zn'
_chemical_formula_sum            'C16 H14 Mo4 N6 O13 Zn'
_chemical_formula_weight         947.46
_chemical_name_systematic
;
Poly[(\m-\b-hexacosaoxidooctamolybdato)tetrakis[3-
(2-pyridyl)pyrazole]dizinc(II)]
;
_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           SHELXL-97
_cell_angle_alpha                89.0070(10)
_cell_angle_beta                 74.7310(10)
_cell_angle_gamma                74.6230(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0791(8)
_cell_length_b                   11.5339(10)
_cell_length_c                   11.6078(10)
_cell_measurement_reflns_used    6222
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.18
_cell_volume                     1253.19(18)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'phi and omega 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  0.0153
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8795
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.18
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.967
_exptl_absorpt_correction_T_max  0.797
_exptl_absorpt_correction_T_min  0.717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.458
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4353
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0192
_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^)+(0.0380P)^2^+0.1000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0580
_reflns_number_gt                3927
_reflns_number_total             4353
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5511.cif
_cod_data_source_block           I
_cod_database_code               2226879
_cod_database_fobs_code          2226879