A new semiconducting 1D Cu(i)‒Cu(ii) mixed-valence coordination polymer with Cu(ii) dimethylpiperidine‒dithiocarbamate and a tetranuclear Cu(i)‒Br cluster unit
Himoto, K.; Suzuki, S.; Okubo, T.; Maekawa, M.; Kuroda-Sowa, T.; New Journal of Chemistry 42 (2018) 3995–; doi:10.1039/C7NJ04763K

data_7057036
_publ_section_title
;
 A new semiconducting 1D Cu(i)--Cu(ii) mixed-valence coordination polymer
 with Cu(ii) dimethylpiperidine--dithiocarbamate and a tetranuclear
 Cu(i)--Br cluster unit
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3995
_journal_paper_doi               10.1039/C7NJ04763K
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C10 H17 Br2 Cu2.5 N2 S2'
_chemical_formula_sum            'C10 H17 Br2 Cu2.5 N2 S2'
_chemical_formula_weight         548.05
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_update_record
;
2017-11-30 deposited with the CCDC.
2018-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                79.856(4)
_cell_angle_beta                 77.927(4)
_cell_angle_gamma                83.881(4)
_cell_formula_units_Z            2
_cell_length_a                   7.6203(9)
_cell_length_b                   10.1947(13)
_cell_length_c                   11.2268(11)
_cell_measurement_reflns_used    2706
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.90
_cell_volume                     837.34(17)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.2.5'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9958
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.531
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.178
_exptl_absorpt_correction_T_max  0.038
_exptl_absorpt_correction_T_min  0.028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             531.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     169
_refine_ls_number_reflns         3777
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0191
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0196P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0448
_refine_ls_wR_factor_ref         0.0454
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3230
_reflns_number_total             3777
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c7nj04763k2.cif
_cod_data_source_block           130128_Cu26dmPip_4CuBr_block_p5
_cod_depositor_comments          'Adding full bibliography for 7057036.cif.'
_cod_original_cell_volume        837.35(17)
_cod_database_code               7057036
_shelxl_version_number           2014-1
_shelx_res_checksum              90683