1D Cu(I)-based chiral organic-inorganic hybrid material with second harmonic generation and circular polarized luminescence.
Wu, Zhi-Yuan; Yu, Mu-Xin; Zhang, Zi-Qing; Jiang, Jia-Xin; Liu, Ting; Jiang, Fei-Long; Chen, Lian; Hong, Mao-Chun; Dalton transactions (Cambridge, England : 2003) 53 (2024) 7315–7320; doi:10.1039/d4dt00735b

data_7715686
_publ_section_title
;
 1D Cu(I)-based chiral organic-inorganic hybrid material with second
 harmonic generation and circular polarized luminescence.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7315
_journal_page_last               7320
_journal_paper_doi               10.1039/d4dt00735b
_journal_volume                  53
_journal_year                    2024
_chemical_absolute_configuration R
_chemical_formula_moiety         'C20 H20 Cu2 I2 N2 O2'
_chemical_formula_sum            'C20 H20 Cu2 I2 N2 O2'
_chemical_formula_weight         701.26
_chemical_name_systematic        R-CuI
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'I 2y'
_space_group_name_H-M_alt        'I 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-03-05
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-03-06 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.763(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6981(2)
_cell_length_b                   13.2756(4)
_cell_length_c                   18.4773(4)
_cell_measurement_reflns_used    5423
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      75.7370
_cell_measurement_theta_min      4.1040
_cell_volume                     2108.71(9)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.001
_diffrn_measured_fraction_theta_max 1.000
_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    -22.00  30.00   0.50    0.05    --  -45.99  19.00  30.00  104
  2  \w    -57.00 -31.00   0.50    0.05    -- -104.50  61.00 -30.00   52
  3  \w   -100.00 -32.00   0.50    0.05    -- -104.50  77.00 -90.00  136
  4  \w    -66.00 -31.00   0.50    0.05    -- -104.50  61.00-120.00   70
  5  \w    -11.00  30.00   0.50    0.05    --  -45.99  19.00-120.00   82
  6  \w     93.00 177.00   0.50    0.05    --  105.57  30.00  90.00  168
  7  \w     67.00 117.00   0.50    0.05    --   45.99 149.00  87.00  100
  8  \w    125.00 162.00   0.50    0.05    --  105.57  77.00-180.00   74
  9  \w     83.00 119.00   0.50    0.05    --  105.57  77.00-180.00   72
 10  \w     30.00 119.00   0.50    0.05    --   45.99  57.00-150.00  178
 11  \w     50.00 108.00   0.50    0.05    --  105.57 -77.00   0.00  116
 12  \w     37.00 127.00   0.50    0.05    --  105.57-149.00  40.00  180
 13  \w     72.00 103.00   0.50    0.05    --   45.99-149.00  40.00   62
 14  \w     62.00 104.00   0.50    0.05    --  105.57-125.00 -90.00   84
 15  \w     49.00  74.00   0.50    0.05    --  105.57-124.00-155.00   50
 16  \w   -159.00 -91.00   0.50    0.05    -- -104.50 -30.00 120.00  136
 17  \w   -136.00-111.00   0.50    0.05    -- -104.50-149.00  40.00   50
 18  \w    -98.00 -58.00   0.50    0.05    --  -45.99-149.00  40.00   80
 19  \w   -149.00-124.00   0.50    0.05    -- -104.50-124.00-155.00   50
 20  \w    -78.00 -52.00   0.50    0.05    --  -45.99 149.00  87.00   52
 21  \w   -129.00 -33.00   0.50    0.05    -- -104.50 149.00  87.00  192
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0325025000
_diffrn_orient_matrix_UB_12      0.0509756000
_diffrn_orient_matrix_UB_13      0.0711093000
_diffrn_orient_matrix_UB_21      0.0330781000
_diffrn_orient_matrix_UB_22      0.1036892000
_diffrn_orient_matrix_UB_23      -0.0315770000
_diffrn_orient_matrix_UB_31      -0.1730776000
_diffrn_orient_matrix_UB_32      0.0103381000
_diffrn_orient_matrix_UB_33      -0.0327181000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 1.001
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6719
_diffrn_reflns_point_group_measured_fraction_full 0.864
_diffrn_reflns_point_group_measured_fraction_max 0.864
_diffrn_reflns_theta_full        67.077
_diffrn_reflns_theta_max         67.077
_diffrn_reflns_theta_min         4.117
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    25.628
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.209
_exptl_crystal_description       plate
_exptl_crystal_F_000             1336
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.123
_refine_ls_abs_structure_details
;
 Flack x determined using 1152 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.004(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3254
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0235
_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^)+(0.0367P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0605
_reflns_Friedel_coverage         0.649
_reflns_Friedel_fraction_full    0.714
_reflns_Friedel_fraction_max     0.714
_reflns_number_gt                3092
_reflns_number_total             3254
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00735b2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7715686--7715687.cif.'
_cod_database_code               7715686
_shelx_shelxl_version_number     2019/2
_chemical_oxdiff_formula         'C11 H10 N O'
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 C00L(H00L), C00R(H00R)
1.b Secondary CH2 refined with riding coordinates:
 C008(H00A,H00B), C00N(H00E,H00F), C00O(H00G,H00H), C2(H2A,H2B)
1.c Aromatic/amide H refined with riding coordinates:
 C006(H006), C007(H007), C009(H009), C00C(H00C), C00D(H00D), C00J(H00J),
 C00K(H00K), C00Q(H00Q), C1(H1), C3(H3)
;
_shelx_res_checksum              42220
_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 1.861
_oxdiff_exptl_absorpt_empirical_full_min 0.731