A nonanuclear triangular macrocycle and a linear heptanuclear heterometallic complex based on a 2-substituted imidazole-4,5-dicarboxylate ligand.
Lin, Yue-Jian; Shan, Wei-Long; Jin, Guo-Xin; Dalton transactions (Cambridge, England : 2003) 45 (2016) 12680–12684; doi:10.1039/c6dt02460b

data_7040027
_publ_section_title
;
 A nonanuclear triangular macrocycle and a linear heptanuclear
 heterometallic complex based on a 2-substituted
 imidazole-4,5-dicarboxylate ligand.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12680
_journal_page_last               12684
_journal_paper_doi               10.1039/c6dt02460b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C122 H154 F24 Ir6 N14 O38 S8 Zn'
_chemical_formula_weight         4355.63
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-06-17 deposited with the CCDC.
2016-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.6960(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.0018(14)
_cell_length_b                   18.9291(14)
_cell_length_c                   22.3003(17)
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.34
_cell_measurement_theta_min      2.40
_cell_volume                     7400.0(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.989
_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  0.0422
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            53046
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.462
_exptl_absorpt_coefficient_mu    5.756
_exptl_absorpt_correction_T_max  0.262
_exptl_absorpt_correction_T_min  0.207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.955
_exptl_crystal_description       block
_exptl_crystal_F_000             4248
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_platon_squeeze_details
;
 In asymmetric unit of this data, there were disordered
 anion and solvents (one triflate anion and two methanol
 molecules) which could not be restrained properly.
 Therefore, SQUEEZE algorithm was used to omit them.
;
_refine_diff_density_max         4.193
_refine_diff_density_min         -1.348
_refine_diff_density_rms         0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     986
_refine_ls_number_reflns         16810
_refine_ls_number_restraints     202
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1138P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1541
_refine_ls_wR_factor_ref         0.1720
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11678
_reflns_number_total             16810
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02460b2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7040026--7040028.cif.'
_cod_database_code               7040027
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.378
_shelx_estimated_absorpt_t_max   0.424
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              29131