<i>catena</i>-Poly[bis[(η^2^-1-allyl-3-aminopyridinium)copper(I)]-di-μ-chloro-copper(I)-di-μ-chloro-copper(I)-di-μ-chloro]
Goreshnik, Evgeny; Schollmeyer, Dieter; Mys'kiv, Marian; Acta Crystallographica Section C 61 (2005) m127–m129; doi:10.1107/S0108270105000806

data_2014641
_publ_section_title
<i>catena</i>-Poly[bis[(\h^2^-1-allyl-3-aminopyridinium)copper(I)]-di-\m-chloro-copper(I)-di-\m-chloro-copper(I)-di-\m-chloro]
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m127
_journal_page_last               m129
_journal_paper_doi               10.1107/S0108270105000806
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu4 Cl6 (C8 H11 N2)2]'
_chemical_formula_moiety         'C16 H12 Cl6 Cu4 N4'
_chemical_formula_sum            'C16 H12 Cl6 Cu4 N4'
_chemical_formula_weight         737.24
_chemical_name_systematic
;catena-Poly[bis{[\h^2^-3-(3-amino-1-pyridinio)propene]copper(I)}-di-\m-chloro-
copper(I)-di-\m-chloro-copper(I)-di-\m-chloro]
;
_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                102.177(16)
_cell_angle_beta                 104.587(12)
_cell_angle_gamma                113.166(13)
_cell_formula_units_Z            1
_cell_length_a                   8.4148(12)
_cell_length_b                   8.7310(16)
_cell_length_c                   9.8916(16)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      45
_cell_measurement_theta_min      35
_cell_volume                     606.1(2)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'Corinc (Dr\"ager & Gattow, 1971)'
_computing_molecular_graphics    'Diamond (Bergerhoff, 1996)'
_computing_publication_material  'enCIFer (Allen <i>et al.</i>, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      295(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  0.1059
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2615
_diffrn_reflns_theta_full        73.35
_diffrn_reflns_theta_max         73.35
_diffrn_reflns_theta_min         4.93
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.141
_exptl_absorpt_correction_T_max  0.696
_exptl_absorpt_correction_T_min  0.19
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(de Meulenaer & Tompa, 1965)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.020
_exptl_crystal_density_meas      2.000
_exptl_crystal_density_method    flotation
_exptl_crystal_description       plate
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.278
_refine_diff_density_min         -0.954
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2443
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1252P)^2^+0.1886P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1633
_refine_ls_wR_factor_ref         0.1747
_reflns_number_gt                2004
_reflns_number_total             2443
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa1102.cif
_cod_data_source_block           I
_cod_database_code               2014641
_cod_database_fobs_code          2014641