Coexistence of self- and interpenetration in two (3,6)-connected porous coordination polymers
Yao, Qingxia; Fan, Yerong; Wang, Zhan; Duan, Wenzeng; Wang, Suna; Li, Yunwu; Li, Dacheng; Zhang, Qingfu; Du, Yuchang; Dou, Jianmin; CrystEngComm 18 (2016) 8574–; doi:10.1039/C6CE01705C

data_7226609
_publ_section_title
;
 Coexistence of self- and interpenetration in two (3,6)-connected porous
 coordination polymers
;
_journal_issue                   44
_journal_name_full               CrystEngComm
_journal_page_first              8574
_journal_paper_doi               10.1039/C6CE01705C
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C42 H26 N2 O8 Tb'
_chemical_formula_weight         845.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-07-07 deposited with the CCDC.
2016-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 124.121(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.8891(18)
_cell_length_b                   9.1070(8)
_cell_length_c                   32.038(3)
_cell_measurement_reflns_used    9318
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.24
_cell_volume                     5287.2(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1035
_diffrn_reflns_av_sigmaI/netI    0.1537
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            26086
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    1.377
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.070
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1708
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
The unit cell contains 8 water molecules, 4 DMF molecules, and 6 cyclohexanol
 molecules which have been treated as a diffuse contribution
 to the overall sacttering without specific atom positions 
 by SQUEEZE/PLATON.
;
_refine_diff_density_max         1.184
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         9318
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0088P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1051
_reflns_number_gt                4677
_reflns_number_total             9318
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce01705c2.cif
_cod_data_source_block           1-Tb
_cod_depositor_comments          'Adding full bibliography for 7226609.cif.'
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7226609