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_2013618
_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 [Cu2 Br2.2 Cl1.8]'
_chemical_formula_moiety         'C16 H22 Br2.2 Cl1.8 Cu2 N4'
_chemical_formula_sum            'C16 H22 Br2.2 Cl1.8 Cu2 N4'
_chemical_formula_weight         637.07
_chemical_name_systematic
;
1-allyl-2-aminopyridinium di-\m-(chloro/bromo)-bis[(chloro/bromo)copper(II)]
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 74.172(9)
_cell_angle_gamma                73.642(9)
_cell_formula_units_Z            1
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_cell_length_b                   8.6835(12)
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_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      74
_cell_measurement_theta_min      65
_cell_volume                     524.80(12)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD4 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      295(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0168
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_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2262
_diffrn_reflns_theta_full        73.77
_diffrn_reflns_theta_max         73.77
_diffrn_reflns_theta_min         4.83
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.58
_exptl_absorpt_correction_T_max  0.414
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_exptl_absorpt_correction_type   numerical
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.016
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             311.6
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.61
_refine_ls_extinction_coef       0.0060(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         2129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0359
_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^)+(0.0454P)^2^+0.8022P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0971
_refine_ls_wR_factor_ref         0.0973
_reflns_number_gt                2096
_reflns_number_total             2129
_reflns_threshold_expression     I>2\s(I)
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_cod_data_source_block           II
_cod_original_cell_volume        524.80(11)
_cod_database_code               2013618
_cod_database_fobs_code          2013618