Structure, DFT studies, magnetism and biological activity of bis[(µ-azido)-chloro-(1,10-phenanthroline)-copper(II)] complex
Hammud, Hassan H.; Kortz, Ulrich; Bhattacharya, Saurav; Demirdjian, Sally; Hariri, Essa; Isber, Samih; Sang Choi, Eun; Mirtamizdoust, Babak; Mroueh, Mohamad; Daher, Costantine F.; Inorganica Chimica Acta 506 (2020) 119533–; doi:10.1016/j.ica.2020.119533

data_1565025
_publ_section_title
;
 Structure, DFT studies, magnetism and biological activity of
 bis[(&#x00B5;-azido)-chloro-(1,10-phenanthroline)-copper(II)] complex
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119533
_journal_paper_doi               10.1016/j.ica.2020.119533
_journal_volume                  506
_journal_year                    2020
_chemical_formula_sum            'C24 H16 Cl2 Cu2 N10'
_chemical_formula_weight         642.45
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 92.024(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.5661(6)
_cell_length_b                   14.7316(12)
_cell_length_c                   10.6122(8)
_cell_measurement_reflns_used    2421
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.394
_cell_measurement_theta_min      3.028
_cell_volume                     1182.11(16)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12309
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.394
_diffrn_reflns_theta_min         3.028
_exptl_absorpt_coefficient_mu    2.064
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_description       Rod
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.903
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2421
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0357
_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^)+(0.0334P)^2^+1.0097P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0948
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2081
_reflns_number_total             2421
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-506-119533.cif
_cod_data_source_block           SB
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1565025
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              85634
_shelx_hkl_checksum              65846