Imidazolyl-phenyl (IMP) anions: a modular structure for tuning solubility and coordinating ability.
Wozniak, Derek I.; Hicks, Andrew J.; Sabbers, William A.; Dobereiner, Graham E.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 14138–14155; doi:10.1039/c9dt03511g

data_7701098
_publ_section_title
;
 Imidazolyl-phenyl (IMP) anions: a modular structure for tuning solubility
 and coordinating ability.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14138
_journal_page_last               14155
_journal_paper_doi               10.1039/c9dt03511g
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety
'C41 H45.68 Au N2, C45 H7 B2 F30 N2, 2(C H2 Cl2)'
_chemical_formula_sum            'C88 H56.69 Au B2 Cl4 F30 N4'
_chemical_formula_weight         2100.44
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-03-09
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2019-05-30 deposited with the CCDC.    2019-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                113.739(3)
_cell_angle_beta                 97.758(3)
_cell_angle_gamma                99.532(3)
_cell_formula_units_Z            2
_cell_length_a                   13.708(2)
_cell_length_b                   18.136(3)
_cell_length_c                   18.494(3)
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.307
_cell_measurement_theta_min      2.469
_cell_volume                     4045.8(11)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.11
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.985
_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  0.0432
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            73125
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.045
_diffrn_reflns_theta_min         1.234
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.071
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0620 before and 0.0458 after correction. The Ratio of minimum to maximum transmission is 0.8590. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_description       plate
_exptl_crystal_F_000             2079
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.073
_refine_diff_density_max         1.699
_refine_diff_density_min         -2.366
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1401
_refine_ls_number_reflns         19326
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0738P)^2^+7.3333P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1276
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16549
_reflns_number_total             19326
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03511g3.cif
_cod_data_source_block           mo_5504_0m_a
_cod_depositor_comments
'Adding full bibliography for 7701086--7701108.cif.'
_cod_original_cell_volume        4045.9(10)
_cod_database_code               7701098
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C10, C15, C14, C13, C12, C11
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C22, C23, C24, C25, C26, C27
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
C22 \\sim C27 \\sim C26 \\sim C25 \\sim C24 \\sim C23: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002
C13 \\sim C14 \\sim C15 \\sim C10 \\sim C11 \\sim C12: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002
4. Others
 Sof(H88C)=Sof(H88D)=Sof(Cl1A)=1-FVAR(1)
 Sof(Cl2)=Sof(H88A)=Sof(H88B)=FVAR(1)
 Sof(Cl2A)=1-FVAR(2)
 Sof(Cl1)=FVAR(2)
 Sof(F21A)=Sof(C27A)=Sof(C26A)=Sof(F22A)=Sof(F23A)=Sof(C25A)=Sof(C24A)=
 Sof(F24A)=Sof(C23A)=Sof(F25A)=Sof(C22A)=1-FVAR(3)
 Sof(F25)=Sof(F21)=Sof(F22)=Sof(F24)=Sof(F23)=Sof(C23)=Sof(C22)=Sof(C24)=
 Sof(C25)=Sof(C27)=Sof(C26)=FVAR(3)
 Sof(C57A)=Sof(H57D)=Sof(H57E)=Sof(H57F)=1-FVAR(4)
 Sof(H55)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=FVAR(4)
 Sof(F20A)=Sof(C15A)=Sof(C10A)=Sof(C11A)=Sof(F16A)=Sof(C12A)=Sof(F17A)=
 Sof(C13A)=Sof(F18A)=Sof(F19A)=Sof(C14A)=1-FVAR(5)
 Sof(F16)=Sof(F17)=Sof(F20)=Sof(C10)=Sof(F19)=Sof(C11)=Sof(F18)=Sof(C15)=
 Sof(C12)=Sof(C13)=Sof(C14)=FVAR(5)
5.a Ternary CH refined with riding coordinates:
 C67(H67), C70(H70), C58(H58), C55(H55)
5.b Secondary CH2 refined with riding coordinates:
 C88(H88A,H88B), C88(H88C,H88D), C87(H87A,H87B)
5.c Aromatic/amide H refined with riding coordinates:
 C64(H64), C5(H5), C6(H6), C1(H1), C65(H65), C2(H2), C63(H63), C48(H48),
 C47(H47), C9(H9), C86(H86), C8(H8), C7(H7), C51(H51), C85(H85), C82(H82),
 C52(H52), C80(H80), C84(H84), C53(H53), C83(H83), C79(H79), C78(H78), C76(H76),
  C77(H77)
5.d Idealised Me refined as rotating group:
 C68(H68A,H68B,H68C), C71(H71A,H71B,H71C), C69(H69A,H69B,H69C), C59(H59A,H59B,
 H59C), C72(H72A,H72B,H72C), C56(H56A,H56B,H56C), C60(H60A,H60B,H60C), C57(H57A,
 H57B,H57C), C57A(H57D,H57E,H57F)
;
_shelx_res_checksum              17721
_olex2_submission_special_instructions 'No special instructions were received'