Highly Stable Chiral Zirconium-Metallosalen Frameworks for CO<sub>2</sub> Conversion and Asymmetric C-H Azidation.
Li, Jiawei; Ren, Yanwei; Yue, Chenglong; Fan, Yamei; Qi, Chaorong; Jiang, Huanfeng; ACS applied materials & interfaces 10 (2018) 36047–36057; doi:10.1021/acsami.8b14118

data_4515326
_publ_section_title
;
 Highly Stable Chiral Zirconium-Metallosalen Frameworks for CO<sub>2</sub>
 Conversion and Asymmetric C-H Azidation.
;
_journal_issue                   42
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              36047
_journal_page_last               36057
_journal_paper_doi               10.1021/acsami.8b14118
_journal_volume                  10
_journal_year                    2018
_chemical_formula_sum            'C22 H16 N2 Ni O7.33 Zr'
_chemical_formula_weight         575.63
_space_group_IT_number           209
_space_group_name_Hall           'F 4 2 3'
_space_group_name_H-M_alt        'F 4 3 2'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F 4 3 2'
_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            12
_cell_length_a                   31.7493(7)
_cell_length_b                   31.7493(7)
_cell_length_c                   31.7493(7)
_cell_measurement_reflns_used    1408
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.0540
_cell_measurement_theta_min      2.7800
_cell_volume                     32003.9(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0824
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       1
_diffrn_reflns_number            2292
_diffrn_reflns_theta_full        66.02
_diffrn_reflns_theta_max         66.02
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    1.111
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25174
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3464
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
;
_refine_diff_density_max         1.667
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.117
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.28(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         2292
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.1799
_refine_ls_R_factor_gt           0.1486
_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^)+(0.2500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3643
_refine_ls_wR_factor_ref         0.4138
_reflns_number_gt                1327
_reflns_number_total             2292
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am8b14118_si_002.cif
_cod_data_source_block           li
_cod_original_sg_symbol_H-M      F432
_cod_database_code               4515326