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_7056864
_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         'C7 H10 Cu N8'
_chemical_formula_sum            'C7 H10 Cu N8'
_chemical_formula_weight         269.77
_chemical_name_common            '[Cu(ambza)(N3)2]n'
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                90
_cell_angle_beta                 117.036(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3260(14)
_cell_length_b                   6.8100(10)
_cell_length_c                   13.4660(16)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.00
_cell_volume                     1006.8(2)
_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 0.998
_diffrn_measured_fraction_theta_max 0.997
_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  0.0531
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
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_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7340
_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         25.997
_diffrn_reflns_theta_min         1.855
_exptl_absorpt_coefficient_mu    2.155
_exptl_absorpt_correction_T_max  0.8524
_exptl_absorpt_correction_T_min  0.5412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_description       prism
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.320
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_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.768
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_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         1988
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0453P)^2^+1.4033P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1034
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1722
_reflns_number_total             1988
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj04150k2.cif
_cod_data_source_block           s2915a
_cod_depositor_comments
'Adding full bibliography for 7056862--7056865.cif.'
_cod_database_code               7056864
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.546
_shelx_estimated_absorpt_t_max   0.847
_shelx_res_checksum              26215