Copper dithiolene [Cu(SC6H2Cl2S)2]− units connected to alkaline/copper complexes: from ionic assemblies to discrete molecular entities and coordination polymers
Amo-Ochoa, Pilar; Castillo, Oscar; Delgado, Esther; Gallut, Ana; Hernández, Elisa; Perles, Josefina; Zamora, Félix; CrystEngComm 21 (2019) 957–; doi:10.1039/C8CE01594E

data_7231847
_publ_section_title
;
 Copper dithiolene [Cu(SC6H2Cl2S)2]&#x2212; units connected to
 alkaline/copper complexes: from ionic assemblies to discrete molecular
 entities and coordination polymers
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              957
_journal_paper_doi               10.1039/C8CE01594E
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C12 H4 Cl4 Cu K O S4'
_chemical_formula_weight         536.83
_chemical_name_common            AG18_LT
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2018-03-20 deposited with the CCDC.
2018-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.370(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.2707(10)
_cell_length_b                   3.9461(2)
_cell_length_c                   17.3670(7)
_cell_measurement_reflns_used    1598
_cell_measurement_temperature    200.(2)
_cell_measurement_theta_max      21.7956
_cell_measurement_theta_min      2.4012
_cell_volume                     1758.58(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_unetI/netI     0.0637
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13230
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    2.557
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.028
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.590
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0684P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1366
_reflns_number_gt                1260
_reflns_number_total             1613
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01594e2.cif
_cod_data_source_block           6_02133ElisaHernandez
_cod_depositor_comments
'Adding full bibliography for 7231844--7231848.cif.'
_cod_database_code               7231847
_publcif_datablock.id            {e346345e-73c0-423e-b765-cba65f259211}
_shelx_res_checksum              3405