Probing the effect of arm length and inter- and intramolecular interactions in the formation of Cu(ii) complexes of Schiff base ligands derived from some unsymmetrical tripodal amines
Keypour, Hassan; Shayesteh, Maryam; Salehzadeh, Sadegh; Dhers, Sébastien; Maleki, Farahnaz; Ünver, Hüseyin; Dilek, Nefise; New J. Chem. 39 (2015) 7429–; doi:10.1039/C5NJ01318F

data_7055037
_publ_section_title
;
 Probing the effect of arm length and inter- and intramolecular
 interactions in the formation of Cu(ii) complexes of Schiff base ligands
 derived from some unsymmetrical tripodal amines
;
_journal_issue                   9
_journal_name_full               'New J. Chem.'
_journal_page_first              7429
_journal_paper_doi               10.1039/C5NJ01318F
_journal_volume                  39
_journal_year                    2015
_chemical_formula_sum            'C44 H62 Cl2 Cu2 N6 O15'
_chemical_formula_weight         1112.98
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-07-13 deposited with the CCDC.
2015-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.039(2)
_cell_angle_beta                 91.901(2)
_cell_angle_gamma                111.884(2)
_cell_formula_units_Z            4
_cell_length_a                   13.9094(3)
_cell_length_b                   18.2391(4)
_cell_length_c                   20.6775(6)
_cell_measurement_reflns_used    23038
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.5940
_cell_measurement_theta_min      4.1100
_cell_volume                     4864.6(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0991
_diffrn_reflns_av_sigmaI/netI    0.0835
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            50199
_diffrn_reflns_theta_full        77.01
_diffrn_reflns_theta_max         77.01
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    2.715
_exptl_absorpt_correction_T_max  0.7730
_exptl_absorpt_correction_T_min  0.6706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK (CrysAlisPro)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.232
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1207
_refine_ls_number_reflns         19503
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1730
_refine_ls_R_factor_gt           0.1565
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0568P)^2^+247.9027P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3844
_refine_ls_wR_factor_ref         0.3908
_reflns_number_gt                16966
_reflns_number_total             19503
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj01318f2.cif
_cod_data_source_block           ms29
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7055035--7055039.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7055037