Unprecedented cyclic [Mo6O19]2− cluster and five organic‒inorganic hybrids based on polyoxomolybdates and 4-amino-3,5-bis(pyridyl)-1,2,4-triazole
Li, Ming-Xing; Chen, Hui-Ling; Geng, Jin-Peng; He, Xiang; Shao, Min; Zhu, Shou-Rong; Wang, Zhao-Xi; CrystEngComm 13 (2011) 1687–; doi:10.1039/c002063j

data_7205056
_publ_section_title
;
 Unprecedented cyclic [Mo6O19]2&#x2212; cluster and five
 organic--inorganic hybrids based on polyoxomolybdates and
 4-amino-3,5-bis(pyridyl)-1,2,4-triazole
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1687
_journal_paper_doi               10.1039/c002063j
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C12 H14 Cu Mo4 N6 O15'
_chemical_formula_weight         929.59
_chemical_name_systematic
;

?

;
_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                99.395(2)
_cell_angle_beta                 109.368(2)
_cell_angle_gamma                101.945(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6892(16)
_cell_length_b                   9.8474(16)
_cell_length_c                   13.533(2)
_cell_measurement_reflns_used    3925
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     1153.6(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5993
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    3.109
_exptl_absorpt_correction_T_max  0.5752
_exptl_absorpt_correction_T_min  0.5104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    2.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             890
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.355
_refine_diff_density_min         -1.236
_refine_diff_density_rms         0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4012
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0350
_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^)+(0.0644P)^2^+2.3258P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1040
_reflns_number_gt                3595
_reflns_number_total             4012
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C002063J.TXT
_cod_data_source_block           090225b_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7205056