Structural diversities in Ag(i) complexes of xylyl platform based isomeric bis-NHC ligands: effects of pyridine wingtip substituents
Jana, Barun; Ghosh, Pradyut; New J. Chem. 41 (2017) 2131–; doi:10.1039/C6NJ03609K

data_7056005
_publ_section_title
;
 Structural diversities in Ag(i) complexes of xylyl platform based
 isomeric bis-NHC ligands: effects of pyridine wingtip substituents
;
_journal_issue                   5
_journal_name_full               'New J. Chem.'
_journal_page_first              2131
_journal_paper_doi               10.1039/C6NJ03609K
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C24 H20 Ag N6, F6 P, 1.5(C2 H3 N)'
_chemical_formula_sum            'C27 H24.5 Ag F6 N7.5 P'
_chemical_formula_weight         706.88
_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             2017-01-18
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2017-01-18 deposited with the CCDC.
2017-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                70.664(2)
_cell_angle_beta                 88.355(3)
_cell_angle_gamma                84.518(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4825(12)
_cell_length_b                   11.7243(13)
_cell_length_c                   12.3329(14)
_cell_measurement_reflns_used    4753
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.21
_cell_measurement_theta_min      2.56
_cell_volume                     1423.7(3)
_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      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.763
_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  0.0348
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.763
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17603
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.763
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.298
_diffrn_reflns_theta_min         1.750
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6701
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0656 before and 0.0432 after correction.
The Ratio of minimum to maximum transmission is 0.8978.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_description       needle
_exptl_crystal_F_000             710
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.130
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         7735
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0606P)^2^+0.8286P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1222
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6030
_reflns_number_total             7735
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nj03609k2.cif
_cod_data_source_block           complex3
_cod_depositor_comments
'Adding full bibliography for 7056000--7056005.cif.'
_cod_original_formula_sum        'C27 H24.50 Ag F6 N7.50 P'
_cod_database_code               7056005
_shelxl_version_number           2014/6
_shelx_estimated_absorpt_t_max   0.983
_shelx_estimated_absorpt_t_min   0.921
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: N8(0.5) C1A(0.5) C1B(0.5) H1BA(0.5) H1BB(0.5) H1BC(0.5)
3.a Free rotating group:
 N8(C1A,C1B)
3.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C21(H21A,H21B)
3.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C24(H24), C11(H11), C3(H3), C17(H17), C2(H2), C7(H7), C5(H5),
 C8(H8), C6(H6), C14(H14), C15(H15), C20(H20), C18(H18), C19(H19), C12(H12)
3.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C1B(H1BA,H1BB,H1BC)
;
_shelx_res_checksum              46961
_olex2_submission_special_instructions 'No special instructions were received'