<i>catena</i>-Poly[[iodidocopper(I)]-μ-4,4',6,6'-tetramethyl-2,2'-(ethylenedithio)dipyrimidine-κ^2^<i>N</i>:<i>N</i>']
Lu, Hong Bo; Li, Lin; Lv, Guo Qiang; Yang, Jia Xiang; Acta Crystallographica Section E 65 (2009) m1123–; doi:10.1107/S1600536809032437

data_2223058
_publ_section_title
<i>catena</i>-Poly[[iodidocopper(I)]-\m-4,4',6,6'-tetramethyl-2,2'-(ethylenedithio)dipyrimidine-\k^2^<i>N</i>:<i>N</i>']
_journal_coeditor_code           GK2225
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1123
_journal_paper_doi               10.1107/S1600536809032437
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu I (C14 H18 N4 S2)]'
_chemical_formula_moiety         'C14 H18 Cu I N4 S2'
_chemical_formula_sum            'C14 H18 Cu I N4 S2'
_chemical_formula_weight         496.88
_chemical_name_systematic
;
<i>catena</i>-Poly[[iodidocopper(I)]-\m-4,4',6,6'-tetramethyl-2,2'-
(ethylenedithio)dipyrimidine-\k^2^<i>N</i>:<i>N</i>']
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 111.655(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   14.201(5)
_cell_length_b                   8.064(5)
_cell_length_c                   16.940(5)
_cell_measurement_reflns_used    4275
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.96
_cell_volume                     1803.0(14)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0121
_diffrn_reflns_av_sigmaI/netI    0.0139
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5585
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.96
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.156
_exptl_absorpt_correction_T_max  0.515
_exptl_absorpt_correction_T_min  0.419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.371
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         2070
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0193
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0273P)^2^+1.5073P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0519
_refine_ls_wR_factor_ref         0.0529
_reflns_number_gt                1942
_reflns_number_total             2070
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2225.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2223058
_cod_database_fobs_code          2223058