Three new inorganic‒organic hybrid compounds constructed from two kinds of octamolybdate clusters and flexible multidentate N-donor ligand: syntheses, structures, electrochemistry, luminescence, and photocatalytic properties
Wang, Wei; Yang, Jin; Kan, Wei-Qiu; Ma, Jian-Fang; CrystEngComm 15 (2013) 5844–; doi:10.1039/c3ce40626a

data_7210004
_publ_section_title
;
 Three new inorganic--organic hybrid compounds constructed from two kinds
 of octamolybdate clusters and flexible multidentate N-donor ligand:
 syntheses, structures, electrochemistry, luminescence, and photocatalytic
 properties
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              5844
_journal_paper_doi               10.1039/c3ce40626a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C120 H122 Mo16 N36 O81 S Zn6'
_chemical_formula_sum            'C120 H122 Mo16 N36 O81 S Zn6'
_chemical_formula_weight         5323.86
_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                108.314(3)
_cell_angle_beta                 106.718(2)
_cell_angle_gamma                109.066(2)
_cell_formula_units_Z            1
_cell_length_a                   16.9940(3)
_cell_length_b                   18.9140(4)
_cell_length_c                   18.9480(8)
_cell_measurement_reflns_used    13055
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2563
_cell_measurement_theta_min      2.8473
_cell_volume                     4920.6(3)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32013
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    1.798
_exptl_absorpt_correction_T_max  0.7263
_exptl_absorpt_correction_T_min  0.6620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2610
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         7.718
_refine_diff_density_min         -3.055
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1415
_refine_ls_number_reflns         17292
_refine_ls_number_restraints     271
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0716
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1163P)^2^+45.2446P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1976
_refine_ls_wR_factor_ref         0.2232
_reflns_number_gt                13034
_reflns_number_total             17292
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3ce40626a.txt
_cod_data_source_block           compound-2
_cod_original_cell_volume        4920.6(2)
_cod_original_sg_symbol_H-M      'p -1'
_cod_database_code               7210004