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_7210003
_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 H109 Mo8 N36 O44 Zn4'
_chemical_formula_sum            'C120 H109 Mo8 N36 O44 Zn4'
_chemical_formula_weight         3788.43
_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                80.498(3)
_cell_angle_beta                 76.872(2)
_cell_angle_gamma                76.607(2)
_cell_formula_units_Z            1
_cell_length_a                   12.5680(3)
_cell_length_b                   13.5900(4)
_cell_length_c                   25.6800(8)
_cell_measurement_reflns_used    8525
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2123
_cell_measurement_theta_min      2.9199
_cell_volume                     4125.9(2)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0741
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            27092
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    1.237
_exptl_absorpt_correction_T_max  0.9408
_exptl_absorpt_correction_T_min  0.7393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1889
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.304
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1066
_refine_ls_number_reflns         14930
_refine_ls_number_restraints     509
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0719
_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^)+(0.1273P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1964
_refine_ls_wR_factor_ref         0.2163
_reflns_number_gt                10395
_reflns_number_total             14930
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3ce40626a.txt
_cod_data_source_block           compound-1
_cod_original_sg_symbol_H-M      'p -1'
_cod_database_code               7210003