A bio-inspired imidazole-functionalised copper cage complex
Bete, Sarah C.; Würtele, Christian; Otte, Matthias; Chemical Communications 55 (2019) 4427–4430; doi:10.1039/C9CC00437H

data_1550806
_publ_section_title
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 A bio-inspired imidazole-functionalised copper cage complex
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_journal_issue                   30
_journal_name_full               'Chemical Communications'
_journal_page_first              4427
_journal_page_last               4430
_journal_paper_doi               10.1039/C9CC00437H
_journal_volume                  55
_journal_year                    2019
_chemical_formula_sum            'C110 H128 Cu F6 N12 O2 Sb'
_chemical_formula_weight         1949.53
_chemical_name_common            sbe1-01-05
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2018-10-30 deposited with the CCDC.    2019-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                93.485(2)
_cell_angle_beta                 110.627(3)
_cell_angle_gamma                109.075(2)
_cell_formula_units_Z            2
_cell_length_a                   15.9483(12)
_cell_length_b                   18.9098(17)
_cell_length_c                   20.1274(15)
_cell_measurement_reflns_used    230
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      23.2203
_cell_measurement_theta_min      3.3517
_cell_volume                     5261.7(7)
_computing_cell_refinement       'APEX3 v2016.9-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.4'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 807)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            134868
_diffrn_reflns_theta_full        25.39
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         2.19
_diffrn_source                   'microfucus sealed tube'
_diffrn_source_type              'INCOATEC microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2044
_exptl_crystal_size_max          0.285
_exptl_crystal_size_mid          0.227
_exptl_crystal_size_min          0.116
_refine_diff_density_max         1.915
_refine_diff_density_min         -0.804
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1400
_refine_ls_number_reflns         19273
_refine_ls_number_restraints     1462
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1120
_refine_ls_R_factor_gt           0.0860
_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^)+(0.0832P)^2^+25.0504P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2108
_refine_ls_wR_factor_ref         0.2336
_reflns_number_gt                14867
_reflns_number_total             19273
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc00437h2.cif
_cod_data_source_block           CW_SB_MO_181018
_cod_depositor_comments
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The following automatic conversions were performed:

'_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 
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_cod_database_code               1550806
_shelx_res_checksum              54341