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_4348831
_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         'C31 H37 Cl2 Cu2 N1 P2 Pt1 S2'
_chemical_formula_sum            'C31 H37 Cl2 Cu2 N P2 Pt S2'
_chemical_formula_weight         942.75
_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             2015-03-10T09:02:14-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                83.320(7)
_cell_angle_beta                 86.020(7)
_cell_angle_gamma                79.651(7)
_cell_formula_units_Z            2
_cell_length_a                   9.055(3)
_cell_length_b                   12.988(4)
_cell_length_c                   15.424(4)
_cell_measurement_reflns_used    2682
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.111
_cell_measurement_theta_min      2.6618
_cell_measurement_wavelength     0.71073
_cell_volume                     1770.2(9)
_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 0.93
_diffrn_measured_fraction_theta_max 0.893
_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      2
_diffrn_orient_matrix_UB_12      0.222056E-1
_diffrn_orient_matrix_UB_13      0.530453E-1
_diffrn_orient_matrix_UB_21      2
_diffrn_orient_matrix_UB_22      -0.243541E-1
_diffrn_orient_matrix_UB_23      0.567167E-1
_diffrn_orient_matrix_UB_31      2
_diffrn_orient_matrix_UB_32      0.107278
_diffrn_orient_matrix_UB_33      -0.12483E-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  0.0529
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7125
_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         27.31
_diffrn_reflns_theta_min         1.6
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    5.514
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  1
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.247
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.891
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         7129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.891
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0772P)^2^+3.3277P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.0967
_reflns_number_gt                6545
_reflns_number_total             7125
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic6b01703_si_005.cif
_cod_data_source_block           mo_harvey_fj_1_67_3_0m
_cod_original_cell_volume        1770.1(9)
_cod_database_code               4348831