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_4518742
_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         'Cl4 Zn, C20 H18 N2'
_chemical_formula_sum            'C20 H18 Cl4 N2 Zn'
_chemical_formula_weight         493.53
_chemical_name_systematic        Zn-Bpeb
_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             2021-05-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_cell_angle_alpha                90
_cell_angle_beta                 93.641(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0688(2)
_cell_length_b                   19.4569(5)
_cell_length_c                   15.0383(4)
_cell_measurement_reflns_used    3603
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      71.5310
_cell_measurement_theta_min      4.5400
_cell_volume                     2064.15(10)
_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  'SHELXL 2017/1 (Sheldrick, 2015)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.975
_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   -113.00 -24.00   1.00    4.04    --  -41.24 -57.00   0.00   89
  2  \w     44.00  93.00   1.00    4.04    --   41.24-125.00  30.00   49
  3  \w    -15.00  74.00   1.00    4.04    --   41.24 -77.00-120.00   89
  4  \w     33.00 123.00   1.00   16.18    --  104.69 -61.00 150.00   90
  5  \w     82.00 172.00   1.00   16.18    --  104.69  45.00 -60.00   90
  6  \w    153.00 178.00   1.00   16.18    --  104.69  77.00-150.00   25
  7  \w    150.00 177.00   1.00   16.18    --  104.69 125.00   0.00   27
  8  \w     56.00 133.00   1.00   16.18    --  104.69 -61.00 -60.00   77
  9  \w     38.00 146.00   1.00   16.18    --  104.69 -15.00 -60.00  108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0068677000
_diffrn_orient_matrix_UB_12      0.0214256000
_diffrn_orient_matrix_UB_13      -0.0987793000
_diffrn_orient_matrix_UB_21      -0.1742337000
_diffrn_orient_matrix_UB_22      0.0453298000
_diffrn_orient_matrix_UB_23      0.0140447000
_diffrn_orient_matrix_UB_31      0.1313907000
_diffrn_orient_matrix_UB_32      0.0612826000
_diffrn_orient_matrix_UB_33      0.0242036000
_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  0.0288
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7772
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.948
_diffrn_reflns_theta_min         3.720
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.474
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74080
_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 orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_description       needle
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.317
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3960
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0433
_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^)+(0.0408P)^2^+3.8422P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1107
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3556
_reflns_number_total             3960
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am1c03926_si_003.cif
_cod_data_source_block           20190318c
_cod_database_code               4518742
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         C20H19N2Cl3Zn
_shelx_estimated_absorpt_t_max   0.358
_shelx_estimated_absorpt_t_min   0.060
_reflns_odcompleteness_completeness 99.84
_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:
 N1(H1), N2(H2), C17(H17), C15(H15), C7(H7), C6(H6), C14(H14), C9(H9),
 C20(H20), C19(H19), C18(H18), C12(H12), C10(H10), C2(H2A), C13(H13), C4(H4),
 C1(H1A), C5(H5)
;
_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 2.765
_oxdiff_exptl_absorpt_empirical_full_min 0.472