Novel polyoxometalate-based cobalt complexes based on rigid pyridyl-triazole-tetrazole and pyridyl-bis(triazole) ligands
Wang, Xiuli; Bai, Xue; Lin, Hongyan; Sun, Junjun; Liu, Guocheng; Wang, Xiang; CrystEngComm 20 (2018) 6438–; doi:10.1039/C8CE01158C

data_7231541
_publ_section_title
;
 Novel polyoxometalate-based cobalt complexes based on rigid
 pyridyl-triazole-tetrazole and pyridyl-bis(triazole) ligands
;
_journal_issue                   41
_journal_name_full               CrystEngComm
_journal_page_first              6438
_journal_paper_doi               10.1039/C8CE01158C
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C16 H30 Co3 Mo8 N16 O36'
_chemical_formula_weight         1966.87
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-07-04 deposited with the CCDC.
2018-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                71.177(5)
_cell_angle_beta                 80.960(5)
_cell_angle_gamma                69.147(4)
_cell_formula_units_Z            1
_cell_length_a                   10.490(3)
_cell_length_b                   11.480(3)
_cell_length_c                   11.803(3)
_cell_measurement_reflns_used    1767
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.9613
_cell_measurement_theta_min      2.3589
_cell_volume                     1255.8(6)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Smart Apex II'
_diffrn_measurement_method       'w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0743
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6476
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.011
_diffrn_reflns_theta_max         25.011
_diffrn_reflns_theta_min         1.825
_exptl_absorpt_coefficient_mu    3.002
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.601
_exptl_crystal_description       block
_exptl_crystal_F_000             923
_exptl_crystal_size_max          0.14
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_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.563
_refine_diff_density_min         -0.970
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         4380
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0785P)^2^-2.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1342
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3163
_reflns_number_total             4425
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01158c2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7231541--7231543.cif.'
_cod_database_code               7231541
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              47823