Construction of 3D homochiral metal‒organic frameworks (MOFs) of Cd(ii): selective CO2adsorption and catalytic properties for the Knoevenagel and Henry reaction
Ugale, Bharat; Dhankhar, Sandeep Singh; Nagaraja, C. M.; Inorganic Chemistry Frontiers 4 (2017) 348–; doi:10.1039/C6QI00506C

data_4349623
_publ_section_title
;
 Construction of 3D homochiral metal--organic frameworks (MOFs) of Cd(ii):
 selective CO2adsorption and catalytic properties for the Knoevenagel and
 Henry reaction
;
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              348
_journal_paper_doi               10.1039/C6QI00506C
_journal_volume                  4
_journal_year                    2017
_chemical_absolute_configuration S
_chemical_compound_source        'Precursor of the metabolic pathways'
_chemical_formula_moiety         'C46 H44 Cd3 N10 O17'
_chemical_formula_sum            'C46 H44 Cd3 N10 O17'
_chemical_formula_weight         1346.11
_chemical_name_common            Cd-glutamate-bpee2
_chemical_name_systematic        Compound2
_chemical_properties_physical    ', Light-sensitive'
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc1mjb7q
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-09-19 deposited with the CCDC.
2016-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                69.421(3)
_cell_angle_beta                 87.400(4)
_cell_angle_gamma                67.391(3)
_cell_formula_units_Z            1
_cell_length_a                   9.5471(11)
_cell_length_b                   11.7577(12)
_cell_length_c                   14.0097(15)
_cell_measurement_reflns_used    12392
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      2.0
_cell_volume                     1351.8(3)
_computing_cell_refinement       'APEX2 (Bruker, 2014); SAINT (Bruker, 2014)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014);XPREP(Sheldrick,2014)'
_computing_molecular_graphics    'ortep, pluton'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       circular
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26032
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.472
_diffrn_reflns_theta_min         2.013
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.246
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6811
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_meas      1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             670
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Water-Methanol'
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.836
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.134
_refine_ls_abs_structure_details
;
 Flack x determined using 5076 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.010(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         12392
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0468P)^2^+2.6843P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0916
_reflns_Friedel_coverage         0.843
_reflns_Friedel_fraction_full    0.931
_reflns_Friedel_fraction_max     0.829
_reflns_number_gt                11732
_reflns_number_total             12392
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6qi00506c2.cif
_cod_data_source_block           Compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Empirical' was
changed to 'empirical' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4349623
_shelx_estimated_absorpt_t_min   0.722
_shelx_estimated_absorpt_t_max   0.826
_shelxl_version_number           2014-3
_shelx_res_checksum              35018
_shelx_hkl_checksum              14397