Robust and highly emissive copper(I) halide 1D-coordination polymers with triphenylarsine and a series of bridging N-heteroaromatic co-ligands
Kikuchi, Kazuma; Imoto, Hiroaki; Naka, Kensuke; Dalton Transactions  (2023) –; doi:10.1039/D3DT00784G

data_7713512
_publ_section_title
;
 Robust and highly emissive copper(I) halide 1D-coordination polymers with
 triphenylarsine and a series of bridging N-heteroaromatic co-ligands
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00784G
_journal_year                    2023
_chemical_formula_moiety         'C40 H34 As2 Br2 Cu2 N2'
_chemical_formula_sum            'C40 H34 As2 Br2 Cu2 N2'
_chemical_formula_weight         979.43
_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     dual
_audit_creation_date             2023-04-28
_audit_creation_method
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_audit_update_record
;
2023-05-31 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                92.553(6)
_cell_angle_beta                 103.998(6)
_cell_angle_gamma                102.104(6)
_cell_formula_units_Z            2
_cell_length_a                   10.5878(8)
_cell_length_b                   12.3966(9)
_cell_length_c                   15.0747(11)
_cell_measurement_reflns_used    3370
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      28.1560
_cell_measurement_theta_min      2.7270
_cell_volume                     1867.7(2)
_computing_cell_refinement       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      298.15
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.871
_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    -72.00 -45.92   0.16    9.00    --   30.00  54.00  60.00  163
  2  \w      7.00  33.88   0.16    9.00    --   30.00  54.00  60.00  168
  3  \w    -71.00  33.00   0.16    9.00    --   30.00  54.00 -60.00  650
  4  \w    -74.00 110.00   0.16    9.00    --   30.00  54.00-180.00 1150
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (JP)'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0165175000
_diffrn_orient_matrix_UB_12      -0.0409639000
_diffrn_orient_matrix_UB_13      -0.0266651000
_diffrn_orient_matrix_UB_21      0.0493450000
_diffrn_orient_matrix_UB_22      0.0413204000
_diffrn_orient_matrix_UB_23      -0.0113165000
_diffrn_orient_matrix_UB_31      0.0481579000
_diffrn_orient_matrix_UB_32      -0.0085947000
_diffrn_orient_matrix_UB_33      0.0391965000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0756
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.871
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16153
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.761
_diffrn_reflns_theta_min         2.751
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.067
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
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    1.742
_exptl_crystal_description       block
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.385
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.171
_refine_diff_density_max         1.724
_refine_diff_density_min         -1.235
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         12023
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1251
_refine_ls_R_factor_gt           0.0581
_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^)+(0.0753P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1327
_refine_ls_wR_factor_ref         0.1694
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6308
_reflns_number_total             12023
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00784g2.cif
_cod_data_source_block           '[Cu2Br2(AsPh3)2(pym)]n_298K'
_cod_database_code               7713512
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHAsCuBrN
_shelx_estimated_absorpt_t_max   0.480
_shelx_estimated_absorpt_t_min   0.243
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C40(H40), C18(H18), C8(H8), C14(H14), C30(H30), C37(H37), C26(H26), C39(H39),
 C22(H22), C38(H38), C27(H27), C9(H9), C6(H6), C34(H34), C20(H20), C17(H17),
 C4(H4), C28(H28), C2(H2), C35(H35), C21(H21), C32(H32), C24(H24), C36(H36),
 C29(H29), C5(H5), C16(H16), C15(H15), C12(H12), C33(H33), C23(H23), C10(H10),
 C3(H3), C11(H11)
;
_shelx_res_checksum              33231
_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 1.749
_oxdiff_exptl_absorpt_empirical_full_min 0.601