A unique 3-D (3,18)-connected coordination framework based on a new type of {Zn18} double-stranded metallacrown
Wen, Jiong; Yang, Xiao-Gang; Guo, Wei; Liu, Chun-Sen; Du, Miao; CrystEngComm 15 (2013) 10171–; doi:10.1039/c3ce41828f

data_7211486
_publ_section_title
;
 A unique 3-D (3,18)-connected coordination framework based on a new type
 of {Zn18} double-stranded metallacrown
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              10171
_journal_paper_doi               10.1039/c3ce41828f
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C12 H15 N15 O15 Zn9'
_chemical_formula_weight         1197.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   13.9309(4)
_cell_length_b                   13.9309(4)
_cell_length_c                   27.6863(12)
_cell_measurement_reflns_used    4593
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.2882
_cell_measurement_theta_min      2.9185
_cell_volume                     4653.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w 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  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            12471
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    6.920
_exptl_absorpt_correction_T_max  0.3382
_exptl_absorpt_correction_T_min  0.3113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3492
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         4.538
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.255
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         5474
_refine_ls_number_restraints     205
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1190P)^2^+48.9662P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1875
_refine_ls_wR_factor_ref         0.2221
_reflns_number_gt                2913
_reflns_number_total             5474
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41828f.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P-3
_cod_database_code               7211486