First Three-Dimensional Self-Penetrating Coordination Polymer Containing Rare (10,3)-d Subnets: Synthesis, Structure, and Properties
Cao, Li-Hui; Xu, Qing-Qing; Zang, Shuang-Quan; Hou, Hong-Wei; Mak, Thomas C. W.; Crystal Growth & Design 13 (2013) 1812–; doi:10.1021/cg400191x

data_4507732
_publ_section_title
;
 First Three-Dimensional Self-Penetrating Coordination Polymer Containing
 Rare (10,3)-d Subnets: Synthesis, Structure, and Properties
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1812
_journal_paper_doi               10.1021/cg400191x
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C38 H29 I N8 O8 Zn2 '
_chemical_formula_sum            'C38 H29 I N8 O8 Zn2'
_chemical_formula_weight         983.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4377(9)
_cell_length_b                   17.6945(9)
_cell_length_c                   16.5172(8)
_cell_measurement_temperature    293(2)
_cell_volume                     3927.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9931
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    2.070
_exptl_absorpt_correction_T_max  0.7330
_exptl_absorpt_correction_T_min  0.6823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS(2009)
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.013
_refine_diff_density_min         -1.542
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3450
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1172
_refine_ls_R_factor_gt           0.0944
_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^)+(0.0261P)^2^+52.7958P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1923
_refine_ls_wR_factor_ref         0.2014
_reflns_number_gt                2640
_reflns_number_total             3450
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400191x_si_002.cif
_cod_data_source_block           1
_cod_database_code               4507732