Polyoxometalate-directed assembly and various structures of inorganic‒organic hybrid compounds based on a semi-rigid bis-pyridyl-bis-amide
Wang, Xiu-Li; Xu, Na; Zhao, Xun-Zhang; Zhang, Ju-Wen; Gong, Chun-Hua; Li, Tian-Jiao; CrystEngComm 17 (2015) 7038–; doi:10.1039/C5CE00962F

data_7220881
_publ_section_title
;
 Polyoxometalate-directed assembly and various structures of
 inorganic--organic hybrid compounds based on a semi-rigid
 bis-pyridyl-bis-amide
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              7038
_journal_paper_doi               10.1039/C5CE00962F
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C108 H106 Cu2 N24 O102 P2 W24'
_chemical_formula_weight         7973.59
_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
_audit_update_record
;
2015-03-19 deposited with the CCDC.
2015-06-25 downloaded from the CCDC.
;
_cell_angle_alpha                99.6830(10)
_cell_angle_beta                 101.2390(10)
_cell_angle_gamma                106.9640(10)
_cell_formula_units_Z            1
_cell_length_a                   15.4000(6)
_cell_length_b                   17.3930(7)
_cell_length_c                   17.5860(7)
_cell_measurement_temperature    293(2)
_cell_volume                     4290.0(3)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0257
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26744
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.11
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    16.379
_exptl_absorpt_correction_T_max  0.0839
_exptl_absorpt_correction_T_min  0.0839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.086
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3602
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_platon_squeeze_details
;
;
_refine_diff_density_max         3.893
_refine_diff_density_min         -9.136
_refine_diff_density_rms         0.580
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1183
_refine_ls_number_reflns         19414
_refine_ls_number_restraints     157
_refine_ls_restrained_S_all      1.192
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0912
_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^)+(0.0148P)^2^+689.2906P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2039
_refine_ls_wR_factor_ref         0.2081
_reflns_number_gt                16574
_reflns_number_total             19414
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00962f2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7220880--7220883.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7220881