A two-dimensional copper(I) coordination polymer based on 1-[2-(cyclo-hexyl-sulfan-yl)eth-yl]pyridin-2(1<i>H</i>)-one.
Park, Hyunjin; Kim, Jineun; Im, Hansu; Kim, Tae Ho; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1782–1785; doi:10.1107/S2056989017015377

data_2311503
_publ_section_title
;
 A two-dimensional copper(I) coordination polymer based on
 1-[2-(cyclo-hexyl-sulfan-yl)eth-yl]pyridin-2(1<i>H</i>)-one.
;
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1782
_journal_page_last               1785
_journal_paper_doi               10.1107/S2056989017015377
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Cu4 I4 (C13 H19 N1 O1 S1)2]'
_chemical_formula_moiety         'C26 H38 Cu4 I4 N2 O2 S2'
_chemical_formula_sum            'C26 H38 Cu4 I4 N2 O2 S2'
_chemical_formula_weight         1236.46
_chemical_name_systematic
Poly[bis{\m~2~-1-[2-(cyclohexylsulfanyl)ethyl]pyridin-2(1<i>H</i>)-one}tetra-\m~3~-iodidotetracopper(I)]
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 96.7540(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.5922(3)
_cell_length_b                   9.1285(3)
_cell_length_c                   21.5629(6)
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.43
_cell_volume                     1679.53(9)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2010)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            29149
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.454
_diffrn_reflns_theta_min         0.951
_exptl_absorpt_coefficient_mu    6.327
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.445
_exptl_crystal_description       plate
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.030
_refine_diff_density_max         2.350
_refine_diff_density_min         -0.841
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.07(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         7588
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0313
_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^)+(0.0224P)^2^+3.3344P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0722
_reflns_number_gt                7376
_reflns_number_total             7588
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj5538sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2311503
_shelx_estimated_absorpt_t_min   0.216
_shelx_estimated_absorpt_t_max   0.833
_shelx_hkl_checksum              57608
_shelx_res_checksum              47712