Crystal structure of a new mixed-metal coordination polymer consisting of Ni^II^ piperidine-dithiocarbamate and pentanuclear Cu^I^—I cluster units
Himoto, Kento; Horii, Toshiya; Oda, Shoki; Suzuki, Shimpei; Sugimoto, Kunihisa; Okubo, Takashi; Maekawa, Masahiko; Kuroda-Sowa, Takayoshi; Acta Crystallographica Section E 74 (2018) 233–236; doi:10.1107/S2056989018000750

data_2242358
_publ_section_title
;
 Crystal structure of a new mixed-metal coordination polymer consisting of
 Ni^II^ piperidine-dithiocarbamate and pentanuclear Cu^I^---I cluster
 units
;
_journal_coeditor_code           IS5484
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              233
_journal_page_last               236
_journal_paper_doi               10.1107/S2056989018000750
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac
'[Cu5 Ni I5 (C6 H10 N S2)2 (C3 H5 N)], C H Cl3'
_chemical_formula_moiety         'C16 H26 Cl3 Cu5 I5 N3 Ni S4'
_chemical_formula_sum            'C16 H26 Cl3 Cu5 I5 N3 Ni S4'
_chemical_formula_weight         1505.90
_chemical_name_systematic
;Poly[[tetra-\m~3~-iodido-\m~2~-iodido-bis(\m~3~-piperidine-1-dithiocarbamato)propionitrilepentacopper(I)nickel(II)]
chloroform monosolvate]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 112.829(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.6906(4)
_cell_length_b                   13.2597(3)
_cell_length_c                   12.6351(4)
_cell_measurement_reflns_used    10013
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.65
_cell_measurement_theta_min      3.48
_cell_volume                     1805.19(11)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_molecular_graphics
;
CrystalStructure (Rigaku, 2017)
;
_computing_publication_material
;
CrystalStructure (Rigaku, 2017)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22696
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.454
_diffrn_reflns_theta_min         3.033
_exptl_absorpt_coefficient_mu    8.148
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Rigaku Oxford Diffraction, 2015)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.770
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.371
_refine_diff_density_min         -1.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         5667
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0206
_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^)+(0.0175P)^2^+1.4010P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0467
_refine_ls_wR_factor_ref         0.0480
_reflns_number_gt                5007
_reflns_number_total             5667
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is5484sup1.cif
_cod_data_source_block           I
_cod_database_code               2242358
_shelx_estimated_absorpt_t_min   0.496
_shelx_estimated_absorpt_t_max   0.854
_shelx_hkl_checksum              44132
_shelx_res_checksum              17854
_cod_database_fobs_code 2242358