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_7713497
_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         'C20 H17 As Cu I N, C2 H3 N'
_chemical_formula_sum            'C22 H20 As Cu I N2'
_chemical_formula_weight         577.76
_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
_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                90
_cell_angle_beta                 93.711(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0254(6)
_cell_length_b                   18.4740(11)
_cell_length_c                   13.4547(8)
_cell_measurement_reflns_used    1484
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      24.4780
_cell_measurement_theta_min      2.7910
_cell_volume                     2238.7(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 1.000
_diffrn_measured_fraction_theta_max 0.999
_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    -70.00 114.00   0.20    3.00    --   30.00  54.00 -30.00  920
  2  \w      2.00  35.00   0.20    3.00    --   30.00  54.00  90.00  165
;
_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      -0.0560422000
_diffrn_orient_matrix_UB_12      -0.0080411000
_diffrn_orient_matrix_UB_13      -0.0376898000
_diffrn_orient_matrix_UB_21      0.0198159000
_diffrn_orient_matrix_UB_22      -0.0371690000
_diffrn_orient_matrix_UB_23      0.0028729000
_diffrn_orient_matrix_UB_31      -0.0516412000
_diffrn_orient_matrix_UB_32      -0.0053698000
_diffrn_orient_matrix_UB_33      0.0368917000
_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  0.0533
_diffrn_reflns_av_unetI/netI     0.0885
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7872
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         2.516
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.830
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
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    1.714
_exptl_crystal_description       plate
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.086
_refine_diff_density_max         1.102
_refine_diff_density_min         -1.304
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4088
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1182
_refine_ls_R_factor_gt           0.0546
_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^)+(0.0490P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1546
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2135
_reflns_number_total             4088
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00784g2.cif
_cod_data_source_block           '[Cu2I2(AsPh3)2(prz)]n_298K'
_cod_database_code               7713497
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHAsCuIN
_shelx_estimated_absorpt_t_max   0.734
_shelx_estimated_absorpt_t_min   0.477
_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. Restrained distances
 N2A-C21A \\sim N2B-C21B
 with sigma of 0.02
 C21A-C22A \\sim C21B-C22B
 with sigma of 0.02
 N2A-C22A \\sim N2B-C22B
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C22B \\sim C21A \\sim N2A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C22A \\sim C21B \\sim N2B: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C22A \\sim C21A \\sim N2A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C22B \\sim C21B \\sim N2B: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C21B, C22B, N2B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2A, C21A, C22A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C22A, C21A, N2A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: N2A(0.5) C21A(0.5) C22A(0.5) H22A(0.5) H22B(0.5) H22C(0.5)
 C22B(0.5) H22D(0.5) H22E(0.5) H22F(0.5) N2B(0.5) C21B(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H), C6(HA), C20(HB), C11(HC), C12(HD), C18(HE), C5(HF), C3(HG), C4(HH),
 C10(HI), C17(HJ), C8(HK), C14(HL), C15(HM), C16(HN), C9(HO), C19(HP)
6.b Idealised Me refined as rotating group:
 C22A(H22A,H22B,H22C), C22B(H22D,H22E,H22F)
;
_shelx_res_checksum              33149
_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 2.096
_oxdiff_exptl_absorpt_empirical_full_min 0.527