Predesign and systematic synthesis of 11 highly porous coordination polymers with unprecedented topology.
Duan, Jingui; Higuchi, Masakazu; Kitagawa, Susumu; Inorganic chemistry 54 (2015) 1645–1649; doi:10.1021/ic502643m

data_4342096
_publ_section_title
;
 Predesign and systematic synthesis of 11 highly porous coordination
 polymers with unprecedented topology.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1645
_journal_page_last               1649
_journal_paper_doi               10.1021/ic502643m
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C51 H33 N O15 Zn4'
_chemical_formula_weight         1161.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           136
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_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                   34.989(7)
_cell_length_b                   34.989(7)
_cell_length_c                   10.274(2)
_cell_measurement_temperature    223(2)
_cell_volume                     12578(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1319
_diffrn_reflns_av_sigmaI/netI    0.0650
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            45452
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_T_max  0.9402
_exptl_absorpt_correction_T_min  0.9121
_exptl_crystal_density_diffrn    0.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         1.297
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       0.00034(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constor
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         6102
_refine_ls_number_restraints     429
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0803
_refine_ls_shift/su_max          0.182
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1744P)^2^+0.5281P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2366
_refine_ls_wR_factor_ref         0.2508
_reflns_number_gt                4905
_reflns_number_total             6102
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502643m_si_011.cif
_cod_data_source_block           IIIc
_cod_depositor_comments
'Adding full bibliography for 4342086--4342096.cif.'
_cod_original_sg_symbol_Hall     -P4n2n
_cod_original_sg_symbol_H-M      P42/mnm
_cod_database_code               4342096