Achievement of Bulky Homochirality in Zeolitic Imidazolate-Related Frameworks.
Wang, Fei; Tang, Yu-Huan; Zhang, Jian; Inorganic chemistry 54 (2015) 11064–11066; doi:10.1021/acs.inorgchem.5b02337

data_4346898
_publ_section_title
;
 Achievement of Bulky Homochirality in Zeolitic Imidazolate-Related
 Frameworks.
;
_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11064
_journal_page_last               11066
_journal_paper_doi               10.1021/acs.inorgchem.5b02337
_journal_volume                  54
_journal_year                    2015
_chemical_absolute_configuration ' R '
_chemical_formula_moiety         'C18 H25 N15 O2 Zn2'
_chemical_formula_sum            'C18 H25 N15 O2 Zn2'
_chemical_formula_weight         614.27
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R 3 :H'
_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                120.00
_cell_formula_units_Z            9
_cell_length_a                   25.3735(9)
_cell_length_b                   25.3735(9)
_cell_length_c                   12.8546(6)
_cell_measurement_reflns_used    2620
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.0410
_cell_measurement_theta_min      3.4430
_cell_volume                     7167.2(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3503
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5242
_diffrn_reflns_theta_full        67.96
_diffrn_reflns_theta_max         67.96
_diffrn_reflns_theta_min         3.48
_exptl_absorpt_coefficient_mu    2.187
_exptl_absorpt_correction_T_max  0.6688
_exptl_absorpt_correction_T_min  0.6688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2826
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4080
_refine_ls_number_restraints     245
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0797P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1134
_reflns_number_gt                3754
_reflns_number_total             4080
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02337_si_002.cif
_cod_data_source_block           1R
_cod_original_sg_symbol_H-M      R3
_cod_database_code               4346898