Synthetic control of coincidental formation of an N-heterocyclic carbene‒copper(i) complex and imidazolium cations within metal‒organic frameworks
Lee, Hyun-Jung; Kwon, Hyunchul; Sim, Jaeung; Song, Dalnim; Kim, Yonghwi; Kim, Jaheon; Kim, Kimoon; Lee, Eunsung; CrystEngComm 19 (2017) 1528–; doi:10.1039/C7CE00078B

data_7227692
_publ_section_title
;
 Synthetic control of coincidental formation of an N-heterocyclic
 carbene--copper(i) complex and imidazolium cations within metal--organic
 frameworks
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1528
_journal_paper_doi               10.1039/C7CE00078B
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety
'C17 H13 Cu N2 O5, Cl O4, C3 H7 N O [+ solvent]'
_chemical_formula_sum            'C20 H20 Cl Cu N3 O10'
_chemical_formula_weight         561.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-01-11 deposited with the CCDC.
2017-02-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.69
_cell_measurement_theta_min      2.63
_cell_volume                     2412.3(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1145
_diffrn_reflns_av_unetI/netI     0.1280
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
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_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            19083
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_exptl_absorpt_correction_T_min  0.900
_exptl_absorpt_correction_type   empirical
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_exptl_crystal_colour            blue
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_exptl_crystal_description       block
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
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_refine_ls_extinction_coef       0.0050(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4362
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1387
_refine_ls_R_factor_gt           0.0632
_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^)+(0.0735P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1696
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2322
_reflns_number_total             4362
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce00078b2.cif
_cod_data_source_block           Im-MOF-2_sq
_cod_depositor_comments
'Adding full bibliography for 7227690--7227692.cif.'
_cod_database_code               7227692
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.900
_shelx_estimated_absorpt_t_max   0.979
_shelx_res_checksum              42191
_shelx_fab_checksum              56733