[Cu(4-phenylpyridine)<sub>4</sub>(trifluoromethanesulfonate)<sub>2</sub>], a Werner complex that exhibits high selectivity for o-xylene.
Kałuża, Adrianna M; Mukherjee, Soumya; Wang, Shi-Qiang; O'Hearn, Daniel J; Zaworotko, Michael J.; Chemical communications (Cambridge, England) 56 (2020) 1940–1943; doi:10.1039/c9cc09525j

data_7126102
_publ_section_title
;
 [Cu(4-phenylpyridine)<sub>4</sub>(trifluoromethanesulfonate)<sub>2</sub>],
 a Werner complex that exhibits high selectivity for o-xylene.
;
_journal_issue                   13
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1940
_journal_page_last               1943
_journal_paper_doi               10.1039/c9cc09525j
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C46 H36 Cu F6 N4 O6 S2, 4(C8 H10)'
_chemical_formula_sum            'C78 H76 Cu F6 N4 O6 S2'
_chemical_formula_weight         1407.08
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-09-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-12-20 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                97.3190(10)
_cell_angle_beta                 96.976(2)
_cell_angle_gamma                111.490(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1269(3)
_cell_length_b                   13.1476(2)
_cell_length_c                   29.1917(6)
_cell_measurement_reflns_used    9768
_cell_measurement_temperature    155
_cell_measurement_theta_max      66.656
_cell_measurement_theta_min      3.716
_cell_volume                     3527.03(15)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      155
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker D8 Quest Cu'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            44664
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        66.702
_diffrn_reflns_theta_max         66.702
_diffrn_reflns_theta_min         3.677
_exptl_absorpt_coefficient_mu    1.586
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1063 before and 0.0630 after correction. The Ratio of minimum to maximum transmission is 0.8297. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_description       block
_exptl_crystal_F_000             1470
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     899
_refine_ls_number_reflns         12127
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0609
_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^)+(0.0829P)^2^+6.6549P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1666
_refine_ls_wR_factor_ref         0.1883
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10937
_reflns_number_total             12127
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc09525j2.cif
_cod_data_source_block           SAMM_3_Cu_OTf_OX
_cod_database_code               7126102
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.785
_shelx_estimated_absorpt_t_min   0.631
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C38B)=Sof(H38B)=Sof(C37B)=Sof(H37B)=Sof(C34B)=Sof(H34B)=Sof(C35B)=
 Sof(H35B)=1-FVAR(1)
 Sof(C34A)=Sof(H34A)=Sof(C37A)=Sof(H37A)=Sof(C35A)=Sof(H35A)=Sof(C38A)=
 Sof(H38A)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C29(H29), C30(H30),
 C31(H31), C32(H32), C33(H33), C34A(H34A), C37A(H37A), C35A(H35A), C38A(H38A),
 C38B(H38B), C37B(H37B), C34B(H34B), C35B(H35B), C40(H40), C41(H41), C42(H42),
 C43(H43), C44(H44), C49(H49), C50(H50), C51(H51), C52(H52), C57(H57), C58(H58),
  C59(H59), C60(H60), C65(H65), C66(H66), C67(H67), C68(H68), C73(H73),
 C74(H74), C75(H75), C76(H76)
3.b Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C62(H62A,H62B,
 H62C), C63(H63A,H63B,H63C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C), C78(H78A,
 H78B,H78C)
;
_shelx_res_checksum              98566
_olex2_submission_special_instructions 'No special instructions were received'