Ancillary ligand-assisted structural diversity of six new MOFs with 5-(4-carboxybenzoylamino)-isophthalic acid: syntheses, crystal structures and photoluminescence properties
Zhao, Wen; Han, Jie; Tian, Ge; Zhao, Xiao-Li; CrystEngComm 15 (2013) 7522–; doi:10.1039/c3ce40858b

data_7210887
_publ_section_title
;
 Ancillary ligand-assisted structural diversity of six new MOFs with
 5-(4-carboxybenzoylamino)-isophthalic acid: syntheses, crystal structures
 and photoluminescence properties
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              7522
_journal_paper_doi               10.1039/c3ce40858b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C84 H66 Co7 N12 O38'
_chemical_formula_weight         2264.00
_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                87.588(2)
_cell_angle_beta                 74.823(2)
_cell_angle_gamma                85.179(2)
_cell_formula_units_Z            1
_cell_length_a                   9.6563(6)
_cell_length_b                   14.3534(10)
_cell_length_c                   15.5710(10)
_cell_measurement_temperature    296(2)
_cell_volume                     2075.1(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23900
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    1.472
_exptl_absorpt_correction_T_max  0.7008
_exptl_absorpt_correction_T_min  0.5508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1147
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.992
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         7267
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0441
_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^)+(0.0793P)^2^+2.5879P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1293
_reflns_number_gt                6253
_reflns_number_total             7267
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40858b.txt
_cod_data_source_block           z
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7210887