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_7057311
_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         'C20 H40 Cu N6 O, C F3 O3 S'
_chemical_formula_sum            'C21 H40 Cu F3 N6 O4 S'
_chemical_formula_weight         593.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-02-08 deposited with the CCDC.
2018-03-27 downloaded from the CCDC.
;
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_cell_angle_beta                 105.723(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   25.446(3)
_cell_length_c                   12.7528(15)
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_cell_measurement_temperature    116(2)
_cell_measurement_theta_max      67.70
_cell_measurement_theta_min      3.47
_cell_volume                     2740.6(6)
_computing_cell_refinement       'Bruker SAINT'
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_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      116(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_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  0.0394
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            37557
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.248
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_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.6170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/1 - Bruker AXS'
_exptl_crystal_colour            brown
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_exptl_crystal_description       plate
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4990
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0276
_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^)+(0.0382P)^2^+1.4474P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
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_reflns_number_total             4990
_reflns_threshold_expression     'I > 2\s(I)'
_publcif_datablock.id            {8b7b88f0-7dfe-4277-80d9-be12e1dded64}
_cod_data_source_file            c8nj00894a2.cif
_cod_data_source_block           cu_Mo18_0m
_cod_depositor_comments
'Adding full bibliography for 7057309--7057316.cif.'
_cod_original_cell_volume        2740.7(6)
_cod_database_code               7057311
_shelx_estimated_absorpt_t_min   0.499
_shelx_estimated_absorpt_t_max   0.868
_shelxl_version_number           2014-3
_shelx_res_checksum              28826