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_4347945
_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                89.023(18)
_cell_angle_beta                 86.675(16)
_cell_angle_gamma                80.109(18)
_cell_formula_units_Z            2
_cell_length_a                   4.1925(5)
_cell_length_b                   9.515(2)
_cell_length_c                   10.199(2)
_cell_measurement_reflns_used    1213
_cell_measurement_temperature    298(1)
_cell_measurement_theta_max      26.5760
_cell_measurement_theta_min      2.9200
_cell_volume                     400.12(13)
_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         4380000(50000)
_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 0.352
_diffrn_measured_fraction_theta_max 0.320
_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    -11.00  48.00   0.50   10.00    --   26.32 -26.00   7.00  118
  2  \w    -10.00  27.00   0.50   10.00    --  -27.10   0.00   0.00   74
  3  \w    -19.00  14.00   0.50   10.00    --   26.32  39.00 -12.00   66
  4  \w    -21.00   4.00   0.50   10.00    --   26.32  97.00 -35.00   50
  5  \w    -45.00 -17.00   0.50   10.00    --   26.32 134.00 -57.00   56
  6  \w    -42.00 -17.00   0.50   10.00    --   26.32 134.00 123.00   50
  7  \w    -22.00   9.00   0.50   10.00    --  -27.10 -53.00  17.00   62
  8  \w    -27.00  16.00   0.50   10.00    --  -27.10 -39.00  12.00   86
  9  \w     35.00  65.00   0.50   10.00    --   26.32 -77.00-150.00   60
 10  \w     -1.00  52.00   0.50   10.00    --   26.32 -39.00-167.00  106
 11  \w    -11.00  14.00   0.50   10.00    --  -27.10 -81.00-151.00   50
 12  \w     -9.00  32.00   0.50   10.00    --  -27.10 -19.00-180.00   82
 13  \w   -109.00 -71.00   0.50   10.00    --  -27.10-178.00 -90.00   76
 14  \w    -37.00 -10.00   0.50   10.00    --  -27.10  77.00 150.00   54
 15  \w    -23.00   4.00   0.50   10.00    --  -27.10  97.00 143.00   54
 16  \w    -74.00 -40.00   0.50   10.00    --  -27.10  97.00 143.00   68
;
_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      -0.0168291000
_diffrn_orient_matrix_UB_12      0.0572493000
_diffrn_orient_matrix_UB_13      -0.0459366000
_diffrn_orient_matrix_UB_21      0.0436982000
_diffrn_orient_matrix_UB_22      -0.0491973000
_diffrn_orient_matrix_UB_23      -0.0521337000
_diffrn_orient_matrix_UB_31      -0.1655068000
_diffrn_orient_matrix_UB_32      -0.0053541000
_diffrn_orient_matrix_UB_33      -0.0050459000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 0.352
_diffrn_reflns_Laue_measured_fraction_max 0.320
_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       -11
_diffrn_reflns_number            2469
_diffrn_reflns_point_group_measured_fraction_full 0.352
_diffrn_reflns_point_group_measured_fraction_max 0.320
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.721
_diffrn_reflns_theta_min         2.943
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.523
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66645
_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    2.769
_exptl_crystal_description       plate
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.517
_refine_diff_density_min         -1.143
_refine_diff_density_rms         0.192
_refine_ls_extinction_coef       0.020(5)
_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   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         603
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0502
_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^)+(0.0891P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1301
_reflns_Friedel_coverage         0.000
_reflns_number_gt                534
_reflns_number_total             603
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00796_si_001.cif
_cod_data_source_block           CuI_11_438GPa
_cod_original_cell_volume        400.10(13)
_cod_database_code               4347945
_reflns_odcompleteness_completeness 34.74
_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 2.852
_oxdiff_exptl_absorpt_empirical_full_min 0.338