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_7229165
_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, C7 H8'
_chemical_formula_sum            'C49 H40 Cu5 I4 N7 O16 Pr2'
_chemical_formula_weight         2090.05
_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                   9.3153(18)
_cell_length_b                   21.323(4)
_cell_length_c                   30.484(6)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      0.002
_cell_measurement_theta_min      0.001
_cell_volume                     6055(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 0.959
_diffrn_measured_fraction_theta_max 0.959
_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  0.0867
_diffrn_reflns_av_sigmaI/netI    0.1386
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31694
_diffrn_reflns_theta_full        26.75
_diffrn_reflns_theta_max         26.75
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    5.408
_exptl_absorpt_correction_T_max  0.582
_exptl_absorpt_correction_T_min  0.215
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3944
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.395
_refine_diff_density_min         -1.308
_refine_diff_density_rms         0.233
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     790
_refine_ls_number_reflns         12129
_refine_ls_number_restraints     528
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1205
_refine_ls_R_factor_gt           0.0722
_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          0.0683
_refine_ls_wR_factor_ref         0.0788
_reflns_number_gt                8054
_reflns_number_total             7137
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce01580a2.cif
_cod_data_source_block           c5
_cod_database_code               7229165