Low-Dimensional Organic Metal Halide Hybrids with Excitation-Dependent Optical Waveguides from Visible to Near-Infrared Emission.
Wu, Siqin; Zhou, Bo; Yan, Dongpeng; ACS applied materials & interfaces  (2021) –; doi:10.1021/acsami.1c03926

data_4518743
_publ_section_title
;
 Low-Dimensional Organic Metal Halide Hybrids with Excitation-Dependent
 Optical Waveguides from Visible to Near-Infrared Emission.
;
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_paper_doi               10.1021/acsami.1c03926
_journal_year                    2021
_chemical_formula_moiety         'Cd Cl4, C20 H18 N2'
_chemical_formula_sum            'C22 H18 Cd Cl4 N0.25'
_chemical_formula_weight         540.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-11-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_cell_angle_alpha                90
_cell_angle_beta                 96.795(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1137(2)
_cell_length_b                   19.6771(4)
_cell_length_c                   15.1342(3)
_cell_measurement_reflns_used    5347
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      71.8690
_cell_measurement_theta_min      4.4890
_cell_volume                     2103.56(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.976
_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    -66.00  27.00   1.00    1.60    --  -41.49  37.00 -90.00   93
  2  \w    -95.00  -9.00   1.00    1.60    --  -41.49 -77.00 120.00   86
  3  \w    -71.00 -45.00   1.00    1.60    --  -41.49 125.00-150.00   26
  4  \w     98.00 128.00   1.00    7.00    --  104.69 -61.00 -90.00   30
  5  \w     76.00 178.00   1.00    7.00    --  104.69  30.00-120.00  102
  6  \w     32.00 112.00   1.00    7.00    --  104.69-125.00  30.00   80
  7  \w    137.00 168.00   1.00    7.00    --  104.69  61.00 -90.00   31
  8  \w     77.00 111.00   1.00    7.00    --  104.69  61.00 -90.00   34
  9  \w     59.00 176.00   1.00    7.00    --  104.69  15.00 -30.00  117
 10  \w     34.00  78.00   1.00    7.00    --  104.69 -61.00 -90.00   44
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1542468000
_diffrn_orient_matrix_UB_12      0.0139161000
_diffrn_orient_matrix_UB_13      0.0782809000
_diffrn_orient_matrix_UB_21      0.1537719000
_diffrn_orient_matrix_UB_22      -0.0197153000
_diffrn_orient_matrix_UB_23      -0.0589387000
_diffrn_orient_matrix_UB_31      0.0125059000
_diffrn_orient_matrix_UB_32      0.0744401000
_diffrn_orient_matrix_UB_33      -0.0301650000
_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  0.0198
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8145
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.996
_diffrn_reflns_theta_min         3.701
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    13.024
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear orangish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_description       cube
_exptl_crystal_F_000             1071
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.780
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4040
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0249P)^2^+2.6852P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0635
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3844
_reflns_number_total             4040
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am1c03926_si_002.cif
_cod_data_source_block           20190318b
_cod_database_code               4518743
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         C20H17N2Cl3Cd
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N1(H1), C15(H15), C10(H10), C9(H9), C14(H14), C17(H17), C19(H19),
 C20(H20), C13(H13), C7(H7), C4(H4), C2(H2a), C6(H6), C12(H12), C18(H18),
 C5(H5), C1(H1a)
;
_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 1.198
_oxdiff_exptl_absorpt_empirical_full_min 0.860