A Series of Four-Connected Entangled Metal‒Organic Frameworks Assembled from Pamoic Acid and Pyridine-Containing Ligands: Interpenetrating, Self-Penetrating, and Supramolecular Isomerism
Wang, Suna; Yun, Ruirui; Peng, Yanqiang; Zhang, Qingfu; Lu, Jing; Dou, Jianmin; Bai, Junfeng; Li, Dacheng; Wang, Daqi; Crystal Growth & Design 12 (2012) 79–; doi:10.1021/cg2008057

data_4502743
_publ_section_title
;
 A Series of Four-Connected Entangled Metal--Organic Frameworks Assembled
 from Pamoic Acid and Pyridine-Containing Ligands: Interpenetrating,
 Self-Penetrating, and Supramolecular Isomerism
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              79
_journal_paper_doi               10.1021/cg2008057
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C140 H122 Cd4 N8 O33'
_chemical_formula_weight         2894.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 107.745(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   25.102(2)
_cell_length_b                   13.6985(12)
_cell_length_c                   20.929(2)
_cell_measurement_reflns_used    1842
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.45
_cell_volume                     6854.2(10)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_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  0.0812
_diffrn_reflns_av_sigmaI/netI    0.1520
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16249
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  0.8
_exptl_absorpt_correction_T_min  0.7
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2948
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       0.0024(3)
_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   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         5982
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1841
_refine_ls_R_factor_gt           0.0911
_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^)+(0.0933P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2090
_refine_ls_wR_factor_ref         0.2384
_reflns_number_gt                2569
_reflns_number_total             5982
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg2008057_si_005.cif
_cod_data_source_block           090723f
_cod_original_cell_volume        6854.4(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4502743