Influence of the channel size of isostructural 3d‒4f MOFs on the catalytic aerobic oxidation of cycloalkenes
Cancino, Patricio; Santibañez, Luis; Stevens, Christian; Fuentealba, Pablo; Audebrand, Nathalie; Aravena, Daniel; Torres, Julia; Martinez, Sebastian; Kremer, Carlos; Spodine, Evgenia; New Journal of Chemistry 43 (2019) 11057–; doi:10.1039/C9NJ02091H

data_7058471
_publ_section_title
;
 Influence of the channel size of isostructural 3d--4f MOFs on the
 catalytic aerobic oxidation of cycloalkenes
;
_journal_issue                   28
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11057
_journal_paper_doi               10.1039/C9NJ02091H
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C24 H30 Cu3 N6 O24 Yb2'
_chemical_formula_weight         1323.21
_chemical_melting_point          ?
_chemical_name_common            YbCuIDA
_chemical_name_systematic
'Ytterbium Copper (II) Iminodiacetate hydrate'
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_Hall           '-P 3 2"c'
_space_group_name_H-M_alt        'P -3 c 1'
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           'SHELXL-2016/6 - OLEX2'
_audit_update_record
;
2018-11-09 deposited with the CCDC.    2019-06-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   13.2638(3)
_cell_length_b                   13.2638(3)
_cell_length_c                   14.1414(3)
_cell_measurement_reflns_used    124
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      57.0696
_cell_measurement_theta_min      11.5807
_cell_volume                     2154.56(8)
_computing_cell_refinement       'APEX3 v2016.1-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.1'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_publication_material  -
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\w and \j scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0954
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            50552
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.589
_diffrn_reflns_theta_max         66.589
_diffrn_reflns_theta_min         3.848
_diffrn_source                   'Incoatec microsource Type HB030R1'
_exptl_absorpt_coefficient_mu    10.111
_exptl_absorpt_correction_T_max  0.59
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    2.040
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Hexagonal
_exptl_crystal_F_000             1270
_exptl_crystal_size_max          0.094
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.058
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1278
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0239
_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^)+(0.0205P)^2^+6.1833P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0495
_refine_ls_wR_factor_ref         0.0538
_reflns_Friedel_coverage         0.000
_reflns_number_gt                959
_reflns_number_total             1278
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj02091h2.cif
_cod_data_source_block           cu_160930_SM_YbCuida_LTemp_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7058471.cif.
;
_cod_original_cell_volume        2154.56(11)
_cod_database_code               7058471
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.450
_shelx_estimated_absorpt_t_max   0.592
_exptl_absorpt_special_details
;
SADABS (Krause et al, J. Appl. Cryst. 48, 3-10)
;
_shelx_res_checksum              18339
_shelx_fab_checksum              40736