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_7057310
_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_formula_moiety         '2(C16 H29 Cu N3 O), 2(F6 Sb)'
_chemical_formula_sum            'C32 H58 Cu2 F12 N6 O2 Sb2'
_chemical_formula_weight         1157.42
_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_method           SHELXL-2016/6
_audit_update_record
;
2018-02-08 deposited with the CCDC.
2018-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                108.0770(10)
_cell_angle_beta                 90.643(2)
_cell_angle_gamma                92.8750(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0469(3)
_cell_length_b                   14.8274(4)
_cell_length_c                   15.8106(4)
_cell_measurement_reflns_used    9461
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      68.40
_cell_measurement_theta_min      2.94
_cell_volume                     2235.33(11)
_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      110(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.973
_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  0.0442
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7984
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.429
_diffrn_reflns_theta_min         2.941
_exptl_absorpt_coefficient_mu    11.316
_exptl_absorpt_correction_T_max  0.753056
_exptl_absorpt_correction_T_min  0.356379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS 2012/1 - Bruker AXS'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_description       plate
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.257
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         7984
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0325
_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^)+(0.0201P)^2^+6.1576P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0732
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7434
_reflns_number_total             7984
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj00894a2.cif
_cod_data_source_block           cu_Mo16_0m
_cod_depositor_comments
'Adding full bibliography for 7057309--7057316.cif.'
_cod_database_code               7057310
_publcif_datablock.id            {e6ff337f-5e9b-4565-9c2f-a3ffe8ff7420}
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.211
_shelx_estimated_absorpt_t_max   0.602
_shelx_res_checksum              62598