Novel 1,2,3-triazolyl phosphine with a pyridyl functionality: synthesis, coinage metal complexes, photophysical studies and Cu(I) catalyzed C-O coupling of phenols with aryl bromides.
Sheokand, Sonu; Mondal, Dipanjan; Kote, Basvaraj S.; Radhakrishna, Latchupatula; Balakrishna, Maravanji S.; Dalton transactions (Cambridge, England : 2003) 52 (2023) 1785–1796; doi:10.1039/d2dt03791b

data_7712162
_publ_section_title
;
 Novel 1,2,3-triazolyl phosphine with a pyridyl functionality: synthesis,
 coinage metal complexes, photophysical studies and Cu(I) catalyzed C-O
 coupling of phenols with aryl bromides.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1785
_journal_page_last               1796
_journal_paper_doi               10.1039/d2dt03791b
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C50 H38 Br2 Cu2 N8 P2'
_chemical_formula_sum            'C50 H38 Br2 Cu2 N8 P2'
_chemical_formula_weight         1099.72
_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             2022-09-30
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-11-24 deposited with the CCDC.	2022-12-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.2177(19)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.6861(2)
_cell_length_b                   13.5067(3)
_cell_length_c                   17.6907(4)
_cell_measurement_reflns_used    18856
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      32.2850
_cell_measurement_theta_min      1.9520
_cell_volume                     2304.84(9)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.777
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \f    154.25 334.25   1.00    1.00 -25.75   0.00  73.76    --   180
  2  \f    -62.01 170.49   0.50    6.00   6.61  -9.84 -31.50    --   465
  3  \w   -100.81  15.69   0.50    6.00    --   -9.84 -59.25  92.08  233
  4  \w    -65.46   0.04   0.50    6.00    --  -19.34  94.56   1.16  131
  5  \w   -100.81  15.69   0.50    6.00    --   -9.84 -59.25 164.08  233
  6  \f    -44.21 172.79   0.50    6.00  15.81  -9.84 -59.25    --   434
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.777
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            69933
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.777
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.951
_diffrn_reflns_theta_min         2.312
_exptl_absorpt_coefficient_mu    2.771
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
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    1.585
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.098
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         9069
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0388
_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^)+(0.0301P)^2^+1.4820P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0869
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6310
_reflns_number_total             9069
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03791b2.cif
_cod_data_source_block           comp_3
_cod_depositor_comments
'Adding full bibliography for 7712157--7712163.cif.'
_cod_original_cell_volume        2304.86(8)
_cod_database_code               7712162
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.819
_shelx_estimated_absorpt_t_min   0.773
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C9(H9), C21(H21), C22(H22), C24(H24), C4(H4), C23(H23), C25(H25),
 C10(H10), C1(H1), C16(H16), C2(H2), C3(H3), C13(H13), C12(H12), C11(H11),
 C17(H17), C19(H19), C18(H18)
;
_shelx_res_checksum              56479
_shelx_hkl_checksum              97768
_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
- Detector area scaling
;