Influence of Cl/Br substitution on the stereochemical peculiarities of copper(I) π-complexes with the 1-allyl-2-aminopyridinium cation
Goreshnik, Evgeny; Schollmeier, Dieter; Mys'kiv, Marian; Acta Crystallographica Section C 59 (2003) m478–m481; doi:10.1107/S0108270103021978

data_2013617
_publ_section_title
;
 Influence of Cl/Br substitution on the stereochemical peculiarities of
 copper(I) \p-complexes with the 1-allyl-2-aminopyridinium cation
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m478
_journal_page_last               m481
_journal_paper_doi               10.1107/S0108270103021978
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '(C8 H11 N2)2 [Cu Cl4]'
_chemical_formula_moiety         'C16 H22 Cl4 Cu2 N4'
_chemical_formula_sum            'C16 H22 Cl4 Cu2 N4'
_chemical_formula_weight         539.26
_chemical_name_systematic
;
1-allyl-2-aminopyridinium di-\m-chloro-bis[chlorocopper(II)]
;
_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
_cell_angle_alpha                78.634(8)
_cell_angle_beta                 74.531(7)
_cell_angle_gamma                73.960(9)
_cell_formula_units_Z            1
_cell_length_a                   6.8439(6)
_cell_length_b                   8.5266(9)
_cell_length_c                   9.4154(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      73
_cell_measurement_theta_min      65
_cell_volume                     504.38(9)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'Corinc (Dr\"ager, 1971)'
_computing_molecular_graphics    'Diamond (Bergerhoff, 1996)'
_computing_publication_material  'enCIFer (CCDC, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \q/2\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.071
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2237
_diffrn_reflns_theta_full        73.79
_diffrn_reflns_theta_max         73.8
_diffrn_reflns_theta_min         4.92
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.543
_exptl_absorpt_correction_T_max  0.422
_exptl_absorpt_correction_T_min  0.090
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(de Meulanear & Tompa, 1965)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.78
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.78
_refine_diff_density_min         -0.98
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         2056
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0434
_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^)+(0.0743P)^2^+0.5803P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1247
_refine_ls_wR_factor_ref         0.1248
_reflns_number_gt                2030
_reflns_number_total             2056
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1181.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' 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_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_database_code               2013617
_cod_database_fobs_code          2013617