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_2006157
_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 (C2 H3 O2)(C21 H24 N4)] P F6'
_chemical_formula_sum            'C23 H27 Cu F6 N4 O2 P'
_chemical_formula_weight         600.00
_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'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 125.58(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   18.168(2)
_cell_length_b                   7.867(2)
_cell_length_c                   21.908(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     2546.7(15)
_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  0.055
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4467
_diffrn_reflns_theta_max         24
_diffrn_reflns_theta_min         2.
_diffrn_standards_decay_%        0.79
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.991
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.56(5)
_exptl_crystal_density_method    none
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.90
_refine_diff_density_min         0.56
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   3.208
_refine_ls_hydrogen_treatment    'H atoms not refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         2607
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.081
_refine_ls_R_factor_obs          .075
_refine_ls_shift/esd_max         0.025
_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         .098
_reflns_number_observed          2607
_reflns_number_total             2862
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            sk1069.cif
_cod_data_source_block           TEPAACETATE
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15

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        2546(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C23 H27 Cu1 F6 N4 O2 P1'
_cod_database_code               2006157