Chiral Induction in the Ionothermal Synthesis of a 3D Chiral Heterometallic Metal-Organic Framework Constructed from Achiral 1,4-Naphthalenedicarboxylate
Qing-Yan Liu; Wei-Lu Xiong; Cai-Ming Liu; Yu-Ling Wang; Jia-Jia Wei; Zuo-Juan Xiahou; Li-Hua Xiong; Inorganic Chemistry 52 (2013) 6773–6775; doi:10.1021/ic400853r

data_4335251
_publ_contact_author_address
;
College of Chemistry and Chemical Engineering,
Jiangxi Normal University,
Nanchang, Jiangxi 330022,
P. R. China
;
_publ_contact_author_email       qyliuchem@hotmail.com
_publ_contact_author_fax         +86-791-88336372
_publ_contact_author_name        'Qing-Yan Liu'
_publ_contact_author_phone       +86-791-88336372
_publ_section_title
;
 Chiral Induction in the Ionothermal Synthesis of a 3D Chiral
 Heterometallic Metal-Organic Framework Constructed from Achiral
 1,4-Naphthalenedicarboxylate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6773
_journal_page_last               6775
_journal_paper_doi               10.1021/ic400853r
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C30 H23 Cu N2 Na O8'
_chemical_formula_weight         626.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           76
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4w'
_symmetry_space_group_name_H-M   'P 41'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6642(10)
_cell_length_b                   10.6642(10)
_cell_length_c                   23.998(5)
_cell_measurement_reflns_used    2390
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      21.60
_cell_measurement_theta_min      2.56
_cell_volume                     2729.2(7)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0577
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12017
_diffrn_reflns_theta_full        23.48
_diffrn_reflns_theta_max         23.48
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.873
_exptl_absorpt_correction_T_max  0.9577
_exptl_absorpt_correction_T_min  0.7736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker 2008)'
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.004(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         3763
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0375
_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^)+(0.0361P)^2^+0.0643P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0804
_reflns_number_gt                3188
_reflns_number_total             3763
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400853r_si_002.cif
_cod_data_source_block           1
_cod_database_code               4335251