Experimental and ab Initio Study of Catena(bis(μ2-iodo)-6-methylquinoline-copper(I)) under Pressure: Synthesis, Crystal Structure, Electronic, and Luminescence Properties.
Aguirrechu-Comerón, Amagoia; Hernández-Molina, Rita; Rodríguez-Hernández, Plácida; Muñoz, Alfonso; Rodríguez-Mendoza, Ulises R; Lavín, V\?íctor; Angel, Ross J.; Gonzalez-Platas, Javier; Inorganic chemistry 55 (2016) 7476–7484; doi:10.1021/acs.inorgchem.6b00796

data_4347937
_publ_section_title
;
 Experimental and ab Initio Study of
 Catena(bis(\m2-iodo)-6-methylquinoline-copper(I)) under Pressure:
 Synthesis, Crystal Structure, Electronic, and Luminescence Properties.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7476
_journal_page_last               7484
_journal_paper_doi               10.1021/acs.inorgchem.6b00796
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C10 H9 Cu I N'
_chemical_formula_sum            'C10 H9 Cu I N'
_chemical_formula_weight         333.62
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-03-11
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                88.411(13)
_cell_angle_beta                 84.745(13)
_cell_angle_gamma                80.039(13)
_cell_formula_units_Z            2
_cell_length_a                   4.3086(4)
_cell_length_b                   9.7205(15)
_cell_length_c                   10.6226(18)
_cell_measurement_reflns_used    1578
_cell_measurement_temperature    298(1)
_cell_measurement_theta_max      28.0540
_cell_measurement_theta_min      2.8400
_cell_volume                     436.31(11)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41l (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41l (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41l (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_pressure         1780000(40000)
_diffrn_ambient_temperature      298(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1268
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.361
_diffrn_measured_fraction_theta_max 0.313
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w      6.00  31.00   0.50   10.00    --   26.17  26.00  -7.00   50
  2  \w    -10.00  22.00   0.50   10.00    --   26.17  53.00 -17.00   64
  3  \w    -16.00  44.00   0.50   10.00    --   26.17 -13.00   3.00  120
  4  \w     13.00  38.00   0.50   10.00    --   26.17 -77.00  60.00   50
  5  \w     39.00  68.00   0.50   10.00    --   26.17 -81.00  29.00   58
  6  \w     37.00  63.00   0.50   10.00    --   26.17 -99.00  60.00   52
  7  \w     31.00  96.00   0.50   10.00    --   26.17-134.00  57.00  130
  8  \w     10.00  37.00   0.50   10.00    --  -26.79 -26.00   7.00   54
  9  \w    -22.00   9.00   0.50   10.00    --  -26.79 -53.00  17.00   62
 10  \w    -27.00  16.00   0.50   10.00    --  -26.79 -39.00  12.00   86
 11  \w    -34.00   1.00   0.50   10.00    --   26.17  26.00  -7.00   70
 12  \w    -26.00   4.00   0.50   10.00    --   26.17  97.00 -35.00   60
 13  \w    -45.00 -17.00   0.50   10.00    --   26.17 134.00 -57.00   56
 14  \w    -68.00  -2.00   0.50   10.00    --  -26.79  81.00 -29.00  132
 15  \w    -38.00 -13.00   0.50   10.00    --  -26.79  77.00 -60.00   50
 16  \w    -39.00  10.00   0.50   10.00    --  -26.79   0.00   0.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0121157000
_diffrn_orient_matrix_UB_12      0.0569045000
_diffrn_orient_matrix_UB_13      -0.0435670000
_diffrn_orient_matrix_UB_21      0.0440247000
_diffrn_orient_matrix_UB_22      -0.0472827000
_diffrn_orient_matrix_UB_23      -0.0507858000
_diffrn_orient_matrix_UB_31      -0.1614631000
_diffrn_orient_matrix_UB_32      -0.0039783000
_diffrn_orient_matrix_UB_33      -0.0044345000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 0.361
_diffrn_reflns_Laue_measured_fraction_max 0.313
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2903
_diffrn_reflns_point_group_measured_fraction_full 0.361
_diffrn_reflns_point_group_measured_fraction_max 0.313
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.118
_diffrn_reflns_theta_min         2.852
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.982
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41l (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.539
_exptl_crystal_description       plate
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.816
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       0.013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         667
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0456P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0901
_reflns_Friedel_coverage         0.000
_reflns_number_gt                603
_reflns_number_total             667
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00796_si_001.cif
_cod_data_source_block           CuI_11_178GPa
_cod_original_cell_volume        436.32(11)
_cod_database_code               4347937
_reflns_odcompleteness_completeness 34.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C8(H8), C5(H5), C2(H2), C7(H7), C3(H3)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.135
_oxdiff_exptl_absorpt_empirical_full_min 0.549