Five MOFs with different topologies based on anthracene functionalized tetracarboxylic acid: syntheses, structures, and properties
Liu, Fuling; Zhang, Liangliang; Wang, Rongming; Sun, Jie; Yang, Jie; Chen, Zhen; Wang, Xingpo; Sun, Daofeng; CrystEngComm 16 (2014) 2917–; doi:10.1039/c3ce42152j

data_7214167
_publ_section_title
;
 Five MOFs with different topologies based on anthracene functionalized
 tetracarboxylic acid: syntheses, structures, and properties
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2917
_journal_paper_doi               10.1039/c3ce42152j
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C48 H57 Co2 N3 O19'
_chemical_formula_weight         1097.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 99.321(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.168(3)
_cell_length_b                   18.035(5)
_cell_length_c                   27.054(8)
_cell_measurement_temperature    298(2)
_cell_volume                     4896(2)
_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_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  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            24112
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  0.9992
_exptl_absorpt_correction_T_min  0.9280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 Software Suite (Bruker,2005)'
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.00
_platon_squeeze_details
;
;
_refine_diff_density_max         1.633
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         8614
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0938P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1531
_refine_ls_wR_factor_ref         0.1599
_reflns_number_gt                6424
_reflns_number_total             8614
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42152j.txt
_cod_data_source_block           p4
_cod_original_cell_volume        4896(3)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7214167