Synthesis, structures, and theoretical investigation of three polyoxomolybdate-based compounds: self-assembly, fragment analysis, orbital interaction, and formation mechanism
Tong, Yi-Ping; Luo, Guo-Tian; Zhen, Jin; Shen, You; Lin, Yan-Wen; CrystEngComm 17 (2015) 2629–; doi:10.1039/C4CE02545H

data_7219586
_publ_section_title
;
 Synthesis, structures, and theoretical investigation of three
 polyoxomolybdate-based compounds: self-assembly, fragment analysis,
 orbital interaction, and formation mechanism
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              2629
_journal_paper_doi               10.1039/C4CE02545H
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C16 H24 Cu Mo4 N8 O13'
_chemical_formula_weight         983.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-10-06 deposited with the CCDC.
2015-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 123.896(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1126(15)
_cell_length_b                   16.1764(19)
_cell_length_c                   17.1279(15)
_cell_measurement_temperature    293(2)
_cell_volume                     3015.6(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.1043
_diffrn_reflns_av_sigmaI/netI    0.1073
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15868
_diffrn_reflns_theta_full        23.68
_diffrn_reflns_theta_max         23.68
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    2.382
_exptl_absorpt_correction_T_max  0.5070
_exptl_absorpt_correction_T_min  0.4274
_exptl_crystal_density_diffrn    2.167
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1908
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.33
_refine_diff_density_max         2.047
_refine_diff_density_min         -1.090
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         4529
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0645P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1441
_reflns_number_gt                2850
_reflns_number_total             4529
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce02545h2.cif
_cod_data_source_block           l2_0m
_cod_depositor_comments
'Adding full bibliography for 7219585--7219587.cif.'
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7219586