Achiral aromatic solvent-induced assemblies of the 3-D homochiral porous 3d-4f heterometallic-organic frameworks based on isonicotinic acid
Jin, Hong-Guang; Hong, Xu-Jia; Tan, Hao-Chong; Qin, Wei; Lin, Xiao-Ming; Cai, Yue-Peng; CrystEngComm  (2017) –; doi:10.1039/C7CE01580A

data_7229166
_publ_section_title
;
 Achiral aromatic solvent-induced assemblies of the 3-D homochiral porous
 3d-4f heterometallic-organic frameworks based on isonicotinic acid
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01580A
_journal_year                    2017
_chemical_formula_moiety         'C42 H32 Cu5 I4 N7 O16 Pr2, C6 H6'
_chemical_formula_sum            'C48 H38 Cu5 I4 N7 O16 Pr2'
_chemical_formula_weight         2076.03
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-08-23 deposited with the CCDC.
2017-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.24720(10)
_cell_length_b                   21.2695(2)
_cell_length_c                   30.2936(4)
_cell_measurement_temperature    293(2)
_cell_volume                     5958.25(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            11123
_diffrn_reflns_theta_full        62.53
_diffrn_reflns_theta_max         62.53
_diffrn_reflns_theta_min         3.58
_exptl_absorpt_coefficient_mu    31.081
_exptl_absorpt_correction_T_max  0.002
_exptl_absorpt_correction_T_min  0.001
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    2.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3912
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.188
_refine_diff_density_min         -2.261
_refine_diff_density_rms         0.335
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.003(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         8036
_refine_ls_number_restraints     204
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0666
_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^)+(0.1370P)^2^+46.6705P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1715
_refine_ls_wR_factor_ref         0.1749
_reflns_number_gt                7788
_reflns_number_total             9523
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce01580a2.cif
_cod_data_source_block           a
_cod_database_code               7229166