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_7227690
_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         'C22 H19 Cl Cu2 N3 O5, 2(C5 H9 N O), H2 O'
_chemical_formula_sum            'C32 H39 Cl Cu2 N5 O8'
_chemical_formula_weight         784.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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
_cell_angle_beta                 96.69(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1080(18)
_cell_length_b                   25.909(5)
_cell_length_c                   14.588(3)
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.65
_cell_measurement_theta_min      2.56
_cell_volume                     3419.0(12)
_computing_cell_refinement
;
<i>HKL3000SM</i> (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
<i>PAL BL2D-SMDC</i> (Shin <i>et al</i>., 2016<i>a</i>)
;
_computing_data_reduction
;
<i>HKL3000SM</i> (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'ADSC Q210 CCD area-detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
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_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 0.917
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14913
_diffrn_reflns_point_group_measured_fraction_full 0.917
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_theta_full        20.510
_diffrn_reflns_theta_max         20.510
_diffrn_reflns_theta_min         2.333
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.992
_exptl_absorpt_correction_T_max  0.9869
_exptl_absorpt_correction_T_min  0.9367
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_description       plate
_exptl_crystal_F_000             1620
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_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.193
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         4513
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0645
_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^)+(0.1036P)^2^+16.5524P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1752
_refine_ls_wR_factor_ref         0.1878
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3571
_reflns_number_total             4513
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce00078b2.cif
_cod_data_source_block           Im-MOF-3
_cod_depositor_comments
'Adding full bibliography for 7227690--7227692.cif.'
_cod_database_code               7227690
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.952
_shelx_estimated_absorpt_t_max   0.990
_shelx_res_checksum              18110