Structure, magnetic properties and DFT calculations of azido-copper(ii) complexes with different azido-bonding, nuclearity and dimensionality
Massoud, Salah S.; Henary, Maher M.; Maxwell, Lindley; Martín, Alejandro; Ruiz, Eliseo; Vicente, Ramon; Fischer, Roland C.; Mautner, Franz A.; New Journal of Chemistry 42 (2018) 2627–; doi:10.1039/C7NJ04150K

data_7056865
_publ_section_title
;
 Structure, magnetic properties and DFT calculations of azido-copper(ii)
 complexes with different azido-bonding, nuclearity and dimensionality
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2627
_journal_paper_doi               10.1039/C7NJ04150K
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C14 H36 Cu2 N13, Cl O4'
_chemical_formula_sum            'C14 H36 Cl Cu2 N13 O4'
_chemical_formula_weight         613.11
_chemical_name_common            '[Cu2(N3)3(Et2,Me-en)2]n(ClO4)n'
_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   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-06-13 deposited with the CCDC.
2018-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                70.941(13)
_cell_angle_beta                 82.294(14)
_cell_angle_gamma                82.146(14)
_cell_formula_units_Z            2
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_cell_length_b                   12.8529(12)
_cell_length_c                   13.2899(14)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.80
_cell_volume                     1256.5(3)
_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)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
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_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10079
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.340
_diffrn_reflns_theta_min         1.629
_exptl_absorpt_coefficient_mu    1.847
_exptl_absorpt_correction_T_max  0.7718
_exptl_absorpt_correction_T_min  0.4910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_description       prism
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.803
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         5039
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0406
_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^)+(0.0561P)^2^+2.8965P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1072
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4643
_reflns_number_total             5039
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj04150k2.cif
_cod_data_source_block           s2743a
_cod_depositor_comments
'Adding full bibliography for 7056862--7056865.cif.'
_cod_database_code               7056865
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.497
_shelx_estimated_absorpt_t_max   0.769
_shelx_res_checksum              93868