Ligand and electronic effects on copper‒arylnitroso self-assembly
Effaty, F.; Zsombor-Pindera, J.; Kazakova, A.; Girard, B.; Askari, M. S.; Ottenwaelder, X.; New Journal of Chemistry 42 (2018) 7758–; doi:10.1039/C8NJ00894A

data_7057313
_publ_section_title
;
 Ligand and electronic effects on copper--arylnitroso self-assembly
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7758
_journal_paper_doi               10.1039/C8NJ00894A
_journal_volume                  42
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C30 H68 Cu2 N6, 2(F6 Sb), C4 H8 O'
_chemical_formula_sum            'C34 H76 Cu2 F12 N6 O Sb2'
_chemical_formula_weight         1183.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-02-08 deposited with the CCDC.
2018-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.0220(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.7346(3)
_cell_length_b                   10.1121(2)
_cell_length_c                   17.0163(4)
_cell_measurement_reflns_used    9308
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      68.34
_cell_measurement_theta_min      3.06
_cell_volume                     2488.62(9)
_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-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34981
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.541
_diffrn_reflns_theta_min         2.645
_exptl_absorpt_coefficient_mu    10.155
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_description       needle
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.364
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.055
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.010(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         8642
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0272
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0536
_refine_ls_wR_factor_ref         0.0548
_reflns_Friedel_coverage         0.883
_reflns_Friedel_fraction_full    0.979
_reflns_Friedel_fraction_max     0.975
_reflns_number_gt                8062
_reflns_number_total             8642
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj00894a2.cif
_cod_data_source_block           cu_Farshid5_0m
_cod_depositor_comments
'Adding full bibliography for 7057309--7057316.cif.'
_cod_database_code               7057313
_publcif_datablock.id            {238e1d31-6b96-41f2-8e28-c9ca3fd02977}
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.119
_shelx_estimated_absorpt_t_max   0.605
_shelx_res_checksum              21624