A Trigonal Prismatic Ligand in the Metal-Mediated Self-Assembly of One- and Two-Dimensional Metallosupramolecular Polymers
Wen-Jing Hu; Long-Qing Liu; Ming-Liang Ma; Xiao-Li Zhao; Yahu A. Liu; Xian-Qiang Mi; Biao Jiang; Ke Wen; Inorganic Chemistry 52 (2013) 9309–9319; doi:10.1021/ic400751n

data_4335722
_publ_section_title
;
 A Trigonal Prismatic Ligand in the Metal-Mediated Self-Assembly of One-
 and Two-Dimensional Metallosupramolecular Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9309
_journal_page_last               9319
_journal_paper_doi               10.1021/ic400751n
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C24 H12 N8 O12 Zn, C6 H6'
_chemical_formula_sum            'C30 H18 N8 O12 Zn'
_chemical_formula_weight         747.89
_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                100.8000(10)
_cell_angle_beta                 93.5000(10)
_cell_angle_gamma                100.6030(10)
_cell_formula_units_Z            2
_cell_length_a                   8.8580(2)
_cell_length_b                   12.6024(3)
_cell_length_c                   13.4956(4)
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     1447.45(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0157
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16851
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.934
_exptl_absorpt_correction_T_max  0.8424
_exptl_absorpt_correction_T_min  0.6086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         5056
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0241
_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^)+(0.0307P)^2^+1.0596P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0653
_reflns_number_gt                4827
_reflns_number_total             5056
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400751n_8.cif
_cod_data_source_block           z
_cod_database_code               4335722