Copper(I) and Silver(I) 2-Methylimidazolates: Extended Isomerism, Isomerization, and Host-Guest Properties
Yu Wang; Chun-Ting He; Yi-Jiang Liu; Tian-Qi Zhao; Xiao-Min Lu; Wei-Xiong Zhang; Jie-Peng Zhang; Xiao-Ming Chen; Inorganic Chemistry 51 (2012) 4772–4778; doi:10.1021/ic300083k

data_4328970
_publ_section_title
;
 Copper(I) and Silver(I) 2-Methylimidazolates: Extended Isomerism,
 Isomerization, and Host-Guest Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4772
_journal_page_last               4778
_journal_paper_doi               10.1021/ic300083k
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C44 H63 Cu11 N22 O4'
_chemical_formula_weight         1663.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 125.899(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.452(4)
_cell_length_b                   27.712(7)
_cell_length_c                   11.427(3)
_cell_measurement_temperature    113(2)
_cell_volume                     3707.2(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '/w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0901
_diffrn_reflns_av_sigmaI/netI    0.1455
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8943
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    3.134
_exptl_absorpt_correction_T_max  0.8591
_exptl_absorpt_correction_T_min  0.7446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_description       'pale yellow'
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.341
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3679
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1880
_refine_ls_R_factor_gt           0.0776
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0720P)^2^+30.3990P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1700
_refine_ls_wR_factor_ref         0.2192
_reflns_number_gt                1661
_reflns_number_total             3679
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300083k_si_002_1.cif
_cod_data_source_block           1d
_cod_database_code               4328970