Isopolymolybdate-induced organic‒inorganic hybrid assemblies with copper ions and bichelate-bridging ligands
Hao, Xiu-Li; Ma, Yuan-Yuan; Wang, Yong-Hui; Zang, Hong-Ying; Li, Yang-Guang; CrystEngComm 16 (2014) 10017–; doi:10.1039/C4CE01591F

data_7218060
_publ_section_title
;
 Isopolymolybdate-induced organic--inorganic hybrid assemblies with copper
 ions and bichelate-bridging ligands
;
_journal_issue                   43
_journal_name_full               CrystEngComm
_journal_page_first              10017
_journal_paper_doi               10.1039/C4CE01591F
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C60 H62 Cu2 Mo8 N16 O26'
_chemical_formula_weight         2317.86
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 95.280(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.4906(4)
_cell_length_b                   13.7504(5)
_cell_length_c                   18.9091(7)
_cell_measurement_reflns_used    4059
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.2022
_cell_measurement_theta_min      3.0650
_cell_volume                     3751.7(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_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  0.0523
_diffrn_reflns_av_sigmaI/netI    0.0858
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14215
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.932
_exptl_absorpt_correction_T_max  0.6758
_exptl_absorpt_correction_T_min  0.6335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.052
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.076
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         6589
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0422
_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^)+(0.0282P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0887
_reflns_number_gt                4485
_reflns_number_total             6589
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01591f2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7218060--7218066.cif.'
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7218060