Syntheses and characterization of copper complexes of the ligand (2-aminoethyl)bis(2-pyridylmethyl)amine (uns-penp) and derivatives
Schatz, Markus; Leibold, Michael; Foxon, Simon P.; Weitzer, Markus; Heinemann, Frank W.; Hampel, Frank; Walter, Olaf; Schindler, Siegfried; Dalton Transactions  (2003) 1480–; doi:10.1039/b208740e

data_7012213
_publ_section_title
;
 Syntheses and characterization of copper complexes of the ligand
 (2-aminoethyl)bis(2-pyridylmethyl)amine (uns-penp) and derivatives
;
_journal_issue                   8
_journal_name_full               'Dalton Transactions'
_journal_page_first              1480
_journal_paper_doi               10.1039/b208740e
_journal_year                    2003
_chemical_formula_sum            'C14 H18 Cl2 Cu N4 O4'
_chemical_formula_weight         440.76
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.91(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.101(4)
_cell_length_b                   13.133(5)
_cell_length_c                   15.199(5)
_cell_measurement_reflns_used    46
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      11.60
_cell_measurement_theta_min      3.05
_cell_volume                     1777.5(12)
_computing_cell_refinement
'P3/PC (Siemens Analytical X-Ray Instr.,1989)'
_computing_data_collection
'P3/PC (Siemens Analytical X-Ray Instr.,1989)'
_computing_data_reduction
'XDISK (Siemens Analytical X-Ray Instr. ,1989)'
_computing_molecular_graphics    'SHELXTL 5.1 (Bruker AXS, 1998)'
_computing_publication_material  'SHELXTL 5.1 (Bruker AXS, 1998)'
_computing_structure_refinement  'SHELXTL 5.1 (Bruker AXS, 1998)'
_computing_structure_solution    'SHELXTL 5.1 (Bruker AXS, 1998)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nicolet R3m/V'
_diffrn_measurement_method       'profile data from \w-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  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0755
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            4797
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.556
_exptl_absorpt_correction_T_max  0.2684
_exptl_absorpt_correction_T_min  0.2108
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A C T, Phillips D C, Mathews F S, Acta Cryst. A24 (1968), 351-359.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.844
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         3898
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      0.850
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.101
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0404P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0917
_reflns_number_gt                2172
_reflns_number_total             3898
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b208740e.txt
_cod_data_source_block           fh0003
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Psi-scan' changed to 'psi-scan'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7012213