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_7012212
_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            'C42 H57 Cl6 Cu2 N8 O24.5'
_chemical_formula_weight         1405.74
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.146(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.686(2)
_cell_length_b                   10.4701(8)
_cell_length_c                   24.507(2)
_cell_measurement_temperature    200(2)
_cell_volume                     5780.0(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.489
_diffrn_measured_fraction_theta_max 0.489
_diffrn_measurement_device_type  'Siemens SMART 1000 CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_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  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            30211
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    1.100
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2884
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.045(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         13756
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0721P)^2^+8.3462P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1328
_reflns_number_gt                12482
_reflns_number_total             13756
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b208740e.txt
_cod_data_source_block           ss19
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0721P)^2^+8.3462P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0721P)^2^+8.3462P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      C2
_cod_original_formula_sum        'C42 H57 Cl6 Cu2 N8 O24.50'
_cod_database_code               7012212