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_7057314
_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_compound_source        'synthesis as described'
_chemical_formula_moiety         'C27 H53 Cu2 F3 N5 O4 S, C F3 O3 S'
_chemical_formula_sum            'C28 H53 Cu2 F6 N5 O7 S2'
_chemical_formula_weight         876.95
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2009-06-30T11:11:02-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2018-02-08 deposited with the CCDC.
2018-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.688(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.4829(4)
_cell_length_b                   14.6800(3)
_cell_length_c                   18.7395(5)
_cell_measurement_reflns_used    10833
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.4892
_cell_measurement_theta_min      3.3953
_cell_measurement_wavelength     1.54184
_cell_volume                     3795.83(18)
_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
        (compiled May  6 2009,17:20:42)
;
_computing_data_collection
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
        (compiled May  6 2009,17:20:42)
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
        (compiled May  6 2009,17:20:42)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 10.2302
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0666749635
_diffrn_orient_matrix_UB_12      -0.014387466
_diffrn_orient_matrix_UB_13      -0.0807112952
_diffrn_orient_matrix_UB_21      -0.0113864537
_diffrn_orient_matrix_UB_22      -0.1012313524
_diffrn_orient_matrix_UB_23      0.0173257335
_diffrn_orient_matrix_UB_31      -0.0888731913
_diffrn_orient_matrix_UB_32      0.0236587186
_diffrn_orient_matrix_UB_33      0.0252676025
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33632
_diffrn_reflns_theta_full        66.63
_diffrn_reflns_theta_max         66.63
_diffrn_reflns_theta_min         3.9
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_standards_decay_%        <2%
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.099
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.88021
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'CrysAlis PRO(Oxford Diffraction)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.136
_exptl_crystal_size_mid          0.0918
_exptl_crystal_size_min          0.0722
_refine_diff_density_max         2.593
_refine_diff_density_min         -1.117
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         6625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0729
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0913P)^2^+16.0482P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.195
_refine_ls_wR_factor_ref         0.2066
_reflns_number_gt                5038
_reflns_number_total             6625
_reflns_threshold_expression     >2sigma(I)
_publcif_datablock.id            {da136529-e8bb-45b5-9126-cac745b46e14}
_cod_data_source_file            c8nj00894a2.cif
_cod_data_source_block           otten1_cu_3
_cod_depositor_comments
'Adding full bibliography for 7057309--7057316.cif.'
_cod_original_cell_volume        3795.83(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7057314