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_4328971
_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            'C36.5 H51 Ag8 N16 O2.5'
_chemical_formula_weight         1616.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 90.875(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.852(3)
_cell_length_b                   12.1005(16)
_cell_length_c                   20.907(3)
_cell_measurement_temperature    123(2)
_cell_volume                     5527.6(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_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  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11435
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    2.817
_exptl_absorpt_correction_T_max  0.6027
_exptl_absorpt_correction_T_min  0.5394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.943
_exptl_crystal_description       block
_exptl_crystal_F_000             3112
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.485
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         5137
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0614
_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^)+(0.0791P)^2^+42.9678P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1508
_refine_ls_wR_factor_ref         0.1712
_reflns_number_gt                3580
_reflns_number_total             5137
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300083k_si_002_2.cif
_cod_data_source_block           2d
_cod_original_cell_volume        5527.7(13)
_cod_original_formula_sum        'C36.50 H51 Ag8 N16 O2.50'
_cod_database_code               4328971