Selective chiral symmetry breaking and luminescence sensing of a Zn(ii) metal-organic framework.
Cui, Zheng; Zhou, Lei; Qin, Bowen; Zhou, Baolei; Zhang, Xiaoying; Li, Wenliang; Zhang, Jingping; Dalton transactions (Cambridge, England : 2003) 47 (2018) 7934–7940; doi:10.1039/c8dt00939b

data_7046335
_publ_section_title
;
 Selective chiral symmetry breaking and luminescence sensing of a Zn(ii)
 metal-organic framework.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7934
_journal_page_last               7940
_journal_paper_doi               10.1039/c8dt00939b
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety
'[(CH3)2NH2]10[Zn3(Zn3O)2(C27H12N6O12)4] 20(CH3)2NCHO 35H2O'
_chemical_formula_sum            'C108 H48 N24 O50 Zn9'
_chemical_formula_weight         3070.21
_space_group_crystal_system      cubic
_space_group_IT_number           210
_space_group_name_Hall           'F 4d 2 3'
_space_group_name_H-M_alt        'F 41 3 2'
_symmetry_space_group_name_Hall  'F 4d 2 3'
_symmetry_space_group_name_H-M   'F 41 3 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-05-04 deposited with the CCDC.
2018-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   45.1207(6)
_cell_length_b                   45.1207(6)
_cell_length_c                   45.1207(6)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.0135
_cell_measurement_theta_min      2.6705
_cell_volume                     91860(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'Diamond (Brandenburg and Putz, 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            40964
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.021
_diffrn_reflns_theta_max         25.021
_diffrn_reflns_theta_min         2.211
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.977
_exptl_absorpt_correction_T_max  0.768
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    0.888
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Octahedral
_exptl_crystal_F_000             24544.0
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method Solvothermal
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.17(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         6745
_refine_ls_number_restraints     334
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.1323
_refine_ls_R_factor_gt           0.0754
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2305
_refine_ls_wR_factor_ref         0.2974
_reflns_Friedel_coverage         0.736
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3302
_reflns_number_total             6782
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00939b2.cif
_cod_data_source_block           1M
_cod_depositor_comments
'Adding full bibliography for 7046334--7046335.cif.'
_cod_original_cell_volume        91860(4)
_cod_database_code               7046335
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.753
_shelx_estimated_absorpt_t_max   0.768
_shelx_res_checksum              86306
_shelx_fab_checksum              65704