Two TEPA–Copper(II) Complexes {TEPA is Tris[2-(2-pyridyl)ethyl]amine}
Alilou, El Houssine; El Hallaoui, Abdelilah; El Ghadraoui, El Houssine; Giorgi, Michel; Pierrot, Marcel; Réglier, Marius; Acta Crystallographica Section C 53 (1997) 559–562; doi:10.1107/S0108270196015223

data_2006156
_publ_section_title
;
 Two TEPA--Copper(II) Complexes {TEPA is Tris[2-(2-pyridyl)ethyl]amine}
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              559
_journal_page_last               562
_journal_paper_doi               10.1107/S0108270196015223
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Cu (C21 H24 N4) (H2 O)] (C F3 S O3)2, H2 O1'
_chemical_formula_sum            'C23 H28 Cu F6 N4 O8 S2'
_chemical_formula_weight         730.16
_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_type_scat_source           IntTabIV
_cell_angle_alpha                102.620(10)
_cell_angle_beta                 100.02(2)
_cell_angle_gamma                71.58(2)
_cell_formula_units_Z            2
_cell_length_a                   12.736(5)
_cell_length_b                   12.911(2)
_cell_length_c                   9.805(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    294
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_volume                     1483.1(7)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'BEGIN in SDP (Frenz, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'CIF VAX in MolEN (Fair, 1990)'
_computing_structure_refinement  'LSFM in SDP'
_computing_structure_solution    'MULTAN80 (Main et al., 1980)'
_diffrn_ambient_temperature      294
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4640
_diffrn_reflns_theta_max         24
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.959
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    none
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             746
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.319
_refine_ls_hydrogen_treatment    'H atoms not refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         3378
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.137
_refine_ls_R_factor_obs          .050
_refine_ls_shift/esd_max         0.037
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0016Fo^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .050
_reflns_number_observed          3378
_reflns_number_total             4635
_reflns_observed_criterion       >\s(I)
_cod_data_source_file            sk1069.cif
_cod_data_source_block           TEPAH2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4Fo^2^/[\s^2^(Fo^2^) +
0.0016Fo^4^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0016Fo^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1483.0(10)
_cod_original_formula_sum        'C23 H28 Cu1 F6 N4 O8 S2'
_cod_database_code               2006156