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_7231846
_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 O Rb S4'
_chemical_formula_weight         583.20
_chemical_name_common            AG27
_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                 102.299(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.295(4)
_cell_length_b                   3.9413(7)
_cell_length_c                   17.479(3)
_cell_measurement_reflns_used    830
_cell_measurement_temperature    200.(2)
_cell_measurement_theta_max      19.1530
_cell_measurement_theta_min      4.3595
_cell_volume                     1769.9(5)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.1101
_diffrn_reflns_av_unetI/netI     0.0740
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_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            12869
_diffrn_reflns_theta_full        25.33
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    5.038
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.713
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1603
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0424
_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^)+(0.0771P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1501
_reflns_number_gt                1003
_reflns_number_total             1603
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01594e2.cif
_cod_data_source_block           3_01914ElisaHernandez
_cod_depositor_comments
'Adding full bibliography for 7231844--7231848.cif.'
_cod_database_code               7231846
_publcif_datablock.id            {33a1718b-6e1a-483e-9a33-db1b32fdfc3a}
_shelx_res_checksum              89856