Luminescent 1D- and 2D-Coordination Polymers Using CuX Salts (X = Cl, Br, I) and a Metal-Containing Dithioether Ligand.
Juvenal, Frank; Langlois, Adam; Bonnot, Antoine; Fortin, Daniel; Harvey, Pierre D.; Inorganic chemistry 55 (2016) 11096–11109; doi:10.1021/acs.inorgchem.6b01703

data_4348827
_publ_section_title
;
 Luminescent 1D- and 2D-Coordination Polymers Using CuX Salts (X = Cl, Br,
 I) and a Metal-Containing Dithioether Ligand.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11096
_journal_page_last               11109
_journal_paper_doi               10.1021/acs.inorgchem.6b01703
_journal_volume                  55
_journal_year                    2016
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C48 H64 Br4 Cu4 P4 Pt2 S4'
_chemical_formula_sum            'C48 H64 Br4 Cu4 P4 Pt2 S4'
_chemical_formula_weight         1857.09
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2015-04-15T13:59:37-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                87.709(5)
_cell_angle_beta                 89.756(6)
_cell_angle_gamma                71.780(6)
_cell_formula_units_Z            1
_cell_length_a                   11.119(3)
_cell_length_b                   11.277(3)
_cell_length_c                   12.796(4)
_cell_measurement_reflns_used    9570
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.56
_cell_measurement_theta_min      2.7185
_cell_measurement_wavelength     0.71073
_cell_volume                     1522.8(7)
_computing_cell_refinement       'SAINT V8.27B integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_orient_matrix_type       'x-axis to radiation source'
_diffrn_orient_matrix_UB_11      0.917023E-1
_diffrn_orient_matrix_UB_12      -0.141153E-1
_diffrn_orient_matrix_UB_13      0.150912E-1
_diffrn_orient_matrix_UB_21      0.191283E-1
_diffrn_orient_matrix_UB_22      -0.904543E-1
_diffrn_orient_matrix_UB_23      -0.146228E-1
_diffrn_orient_matrix_UB_31      0.138028E-1
_diffrn_orient_matrix_UB_32      0.186748E-1
_diffrn_orient_matrix_UB_33      -0.753398E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0136
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8431
_diffrn_reflns_reduction_process
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         26.59
_diffrn_reflns_theta_min         1.59
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    8.845
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.025
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         6286
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.026
_refine_ls_R_factor_gt           0.0183
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0046P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0355
_refine_ls_wR_factor_ref         0.0369
_reflns_number_gt                5404
_reflns_number_total             6286
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic6b01703_si_007.cif
_cod_data_source_block           mo_harvey_fj_1_67_2_0m
_cod_original_cell_volume        1522.7(8)
_cod_database_code               4348827