Chlorine anion-pi and pi‒pi- interactions in two tetrazolyl derivative based Cu2+ complexes and quantum chemical calculations
Nan Li; Wen-Bin Chen; Yang-Fan Guan; Zhen-Jie OuYang; Wen Dong; Inorganica Chimica Acta  (2014) 349–352; doi:10.1016/j.ica.2013.09.045

data_1543613
_publ_section_title
;
 Chlorine anion-pi and pi--pi- interactions in two tetrazolyl derivative
 based Cu2+ complexes and quantum chemical calculations
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              349
_journal_page_last               352
_journal_paper_doi               10.1016/j.ica.2013.09.045
_journal_volume                  409B
_journal_year                    2014
_chemical_formula_sum            'C13 H34 Cu2 N26 O2'
_chemical_formula_weight         713.76
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 98.5220(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.6175(4)
_cell_length_b                   8.19310(10)
_cell_length_c                   13.6443(3)
_cell_measurement_reflns_used    4072
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.61
_cell_volume                     2832.14(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11720
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    1.568
_exptl_absorpt_correction_T_max  0.551
_exptl_absorpt_correction_T_min  0.499
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1472.0
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.00083(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.238
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3280
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.240
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.074
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0347P)^2^+2.6824P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                2612
_reflns_number_total             3280
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2014-409B-349-352-2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_journal_paper_doi' value 'doi:10.1016/j.ica.2013.09.045' was
changed to '10.1016/j.ica.2013.09.045'.

Automatic conversion script
Id: cif_fix_values 6433 2018-09-21 13:16:33Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C13 H34 Cu2 N26 O2 '
_cod_database_code               1543613