A Cu(ii) metal-organic framework with significant H<sub>2</sub> and CO<sub>2</sub> storage capacity and heterogeneous catalysis for the aerobic oxidative amination of C(sp<sup>3</sup>)-H bonds and Biginelli reactions.
Gupta, Anoop K.; De, Dinesh; Tomar, Kapil; Bharadwaj, Parimal K.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 1624–1634; doi:10.1039/c7dt04006g

data_7045116
_publ_section_title
;
 A Cu(ii) metal-organic framework with significant H<sub>2</sub> and
 CO<sub>2</sub> storage capacity and heterogeneous catalysis for the
 aerobic oxidative amination of C(sp<sup>3</sup>)-H bonds and Biginelli
 reactions.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1624
_journal_page_last               1634
_journal_paper_doi               10.1039/c7dt04006g
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C23 H8 Cu2 F3 N O10'
_chemical_formula_sum            'C23 H8 Cu2 F3 N O10'
_chemical_formula_weight         642.40
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-10-10
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2017-10-11 deposited with the CCDC.
2017-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   18.5000(13)
_cell_length_b                   18.5000(13)
_cell_length_c                   23.582(2)
_cell_measurement_reflns_used    678
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.103
_cell_measurement_theta_min      2.145
_cell_volume                     6989.6(9)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2225
_diffrn_reflns_av_unetI/netI     0.0743
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            54657
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.103
_diffrn_reflns_theta_max         25.103
_diffrn_reflns_theta_min         2.145
_exptl_absorpt_coefficient_mu    0.955
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABAS 2.10 (Bruker 2003)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    0.916
_exptl_crystal_description       Block
_exptl_crystal_F_000             1908.0
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   0.850
_exptl_transmission_factor_min   0.786
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         2349
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.1194
_refine_ls_R_factor_gt           0.0801
_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^)+(0.1601P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2460
_refine_ls_wR_factor_ref         0.2696
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1355
_reflns_number_total             2354
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04006g2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7045116.cif.'
_cod_original_cell_volume        6989.8(12)
_cod_database_code               7045116
_shelx_shelxl_version_number     2016/4
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C22) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Others
 Fixed Sof: N6(0.25) C9(0.5) H9(0.5) C10(0.25) C22(0.25)
5.a Ternary CH refined with riding coordinates:
 C9(H9)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7)
;
_shelx_res_checksum              97583
_shelx_fab_checksum              82298
_olex2_submission_special_instructions 'No special instructions were received'