Four Honeycomb Metal‒Organic Frameworks with a Flexible Tripodal Polyaromatic Acid
Zhan, Chao; Zou, Chao; Kong, Guo-Qiang; Wu, Chuan-De; Crystal Growth & Design 13 (2013) 1429–; doi:10.1021/cg301161c

data_4507448
_publ_section_title
;
 Four Honeycomb Metal--Organic Frameworks with a Flexible Tripodal
 Polyaromatic Acid
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1429
_journal_paper_doi               10.1021/cg301161c
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C38 H39 Cu2 N O13'
_chemical_formula_weight         844.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.78(3)
_cell_angle_beta                 84.43(4)
_cell_angle_gamma                79.59(4)
_cell_formula_units_Z            2
_cell_length_a                   10.635(5)
_cell_length_b                   16.717(7)
_cell_length_c                   18.705(7)
_cell_measurement_reflns_used    12492
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      58.93
_cell_measurement_theta_min      5.41
_cell_volume                     3241(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0842
_diffrn_reflns_av_sigmaI/netI    0.2948
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12492
_diffrn_reflns_theta_full        58.93
_diffrn_reflns_theta_max         58.93
_diffrn_reflns_theta_min         5.41
_exptl_absorpt_coefficient_mu    1.142
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   CrysAlisPro
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.866
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
;
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.628
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8801
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.628
_refine_ls_R_factor_all          0.2020
_refine_ls_R_factor_gt           0.0819
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1518
_refine_ls_wR_factor_ref         0.1933
_reflns_number_gt                1723
_reflns_number_total             8801
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301161c_si_002.cif
_cod_data_source_block           New3
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4507448