Crystal structure of <i>catena</i>-poly[[bis(<i>N</i>-acethylthiomorpholine-κ<i>S</i>)copper(I)]-μ-iodido]
Chiang, Hojae; Kim, Tae Ho; Park, Hyunjin; Kim, Jineun; Acta Crystallographica Section E 73 (2017) 53–55; doi:10.1107/S2056989016019794

data_2241986
_publ_section_title
;
 Crystal structure of
 <i>catena</i>-poly[[bis(<i>N</i>-acethylthiomorpholine-\k<i>S</i>)copper(I)]-\m-iodido]
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              53
_journal_page_last               55
_journal_paper_doi               10.1107/S2056989016019794
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Cu I (C6 H11 N O S)2]'
_chemical_formula_moiety         'C12 H22 Cu I N2 O2 S2'
_chemical_formula_sum            'C12 H22 Cu I N2 O2 S2'
_chemical_formula_weight         480.87
_chemical_name_systematic
<i>catena</i>-poly[[Bis(<i>N</i>-acethylthiomorpholine-\k<i>S</i>)copper(I)]-\m-iodido]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 113.8050(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1513(4)
_cell_length_b                   7.6557(2)
_cell_length_c                   16.9423(4)
_cell_measurement_reflns_used    8258
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.42
_cell_volume                     1679.34(8)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0229
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12664
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.591
_exptl_absorpt_coefficient_mu    3.389
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_description       plate
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.371
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         3306
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0183
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0221P)^2^+0.5521P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0434
_refine_ls_wR_factor_ref         0.0445
_reflns_number_gt                3020
_reflns_number_total             3306
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5347sup1.cif
_cod_data_source_block           I
_cod_database_code               2241986
_shelx_estimated_absorpt_t_min   0.344
_shelx_estimated_absorpt_t_max   0.935
_shelx_hkl_checksum              91876
_cod_database_fobs_code 2241986