Strong luminescent copper(i) halide coordination polymers and dinuclear complexes with thioacetamide and N,N′-donor ligands
Troyano, Javier; Perles, Josefina; Amo-Ochoa, Pilar; Zamora, Félix; Delgado, Salomé; CrystEngComm 18 (2016) 1809–; doi:10.1039/C5CE02264A

data_7224005
_publ_section_title
;
 Strong luminescent copper(i) halide coordination polymers and dinuclear
 complexes with thioacetamide and N,N&#x2032;-donor ligands
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1809
_journal_paper_doi               10.1039/C5CE02264A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C28 H36 Cu2 I2 N8 S4'
_chemical_formula_weight         993.77
_chemical_name_common            CuITAbp
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2015-09-28 deposited with the CCDC.
2016-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.414(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.910(3)
_cell_length_b                   9.9443(15)
_cell_length_c                   16.891(3)
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      28.2626
_cell_measurement_theta_min      2.2491
_cell_volume                     3680.1(10)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_collection       'Bruker Instrument Service v2010.9.0.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32680
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    3.092
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.783
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3364
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0184
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0553P)^2^+1.3229P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0582
_refine_ls_wR_factor_ref         0.0703
_reflns_number_gt                3092
_reflns_number_total             3364
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce02264a2.cif
_cod_data_source_block           C4
_cod_depositor_comments
'Adding full bibliography for 7224002--7224007.cif.'
_cod_original_cell_volume        3680.1(9)
_cod_database_code               7224005