Intermolecular interaction energies and magnetic properties of spin-isolated multinuclear Cu^II^ complexes
Torres, Juan F.; Bello-Vieda, Nestor J.; Macías, Mario A.; Rabelo, Renato; Lloret, Francisco; Muñoz-Castro, Alvaro; Hurtado, John J.; Acta Crystallographica Section B 76 (2020) –; doi:10.1107/S2052520620001225

data_2108588
_publ_section_title
;
 Intermolecular interaction energies and magnetic properties of
 spin-isolated multinuclear Cu^II^ complexes
;
_journal_coeditor_code           YH5001SUP1
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520620001225
_journal_volume                  76
_journal_year                    2020
_chemical_formula_moiety         'C24 H14 Cu N6 O12'
_chemical_formula_sum            'C24 H14 Cu N6 O12'
_chemical_formula_weight         641.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_a                   11.2998(18)
_cell_length_b                   25.770(3)
_cell_length_c                   9.3086(12)
_cell_measurement_reflns_used    6816
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.2940
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3072
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            27634
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.066
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.950
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55462
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_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.941
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5134
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0485
_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^)+(0.0598P)^2^+1.8006P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1331
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4104
_reflns_number_total             5134
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yh5001sup1.cif
_cod_data_source_block           complex_2
_cod_original_cell_volume        2515.2(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2108588
_cod_database_fobs_code          2108588
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.834
_shelx_estimated_absorpt_t_max   0.936
_shelx_res_checksum              17429
_shelx_hkl_checksum              5075