Group 11 metal complexes of a dinucleating triazole appended bisphosphine, 1,4-bis(5-(diisopropylphosphaneyl)-1-phenyl-1H-1,2,3-triazol-4-yl)benzene
Kote, Basvaraj S.; Kunchur, Harish S.; Radhakrishna, Latchupatula; Pandey, Madhusudan Kumar; Balakrishna, Maravanji Shivaramaiah; Dalton Transactions  (2021) –; doi:10.1039/D1DT02803K

data_7708657
_publ_section_title
;
 Group 11 metal complexes of a dinucleating triazole appended
 bisphosphine,
 1,4-bis(5-(diisopropylphosphaneyl)-1-phenyl-1H-1,2,3-triazol-4-yl)benzene
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02803K
_journal_year                    2021
_chemical_formula_moiety         'C34 H42 Br2 Cu2 N6 P2'
_chemical_formula_sum            'C34 H42 Br2 Cu2 N6 P2'
_chemical_formula_weight         883.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-05-17
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2021.05.01 svn.r6f5a8f70 for OlexSys, GUI svn.r6320)
;
_audit_update_record
;
2021-10-12 deposited with the CCDC.	2021-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.700(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3774(7)
_cell_length_b                   13.1298(5)
_cell_length_c                   27.1445(13)
_cell_measurement_reflns_used    6817
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.6270
_cell_measurement_theta_min      2.1810
_cell_volume                     3634.2(3)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.999
_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   -110.00  53.00   0.50   10.00    --  -20.00   0.00-180.00  326
  2  \w    -98.00  18.50   0.50   10.00    --  -20.00 -72.00  36.00  233
  3  \w     14.00  70.00   0.50   10.00    --  -20.00  72.00 108.00  112
  4  \w    -44.00 -14.00   0.50   10.00    --  -20.00 -72.00 108.00   60
  5  \w   -110.00 -22.50   0.50   10.00    --  -20.00 -72.00 -36.00  175
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1138
_diffrn_reflns_av_unetI/netI     0.0941
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            29523
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.278
_exptl_absorpt_coefficient_mu    3.491
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_description       plate
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.231
_refine_diff_density_min         -1.156
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         6393
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.1316
_refine_ls_R_factor_gt           0.0863
_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^)+(0.0426P)^2^+39.1100P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1656
_refine_ls_wR_factor_ref         0.1842
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4335
_reflns_number_total             6393
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02803k2.cif
_cod_data_source_block           Compound-4
_cod_database_code               7708657
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.744
_shelx_estimated_absorpt_t_min   0.557
_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.a Ternary CH refined with riding coordinates:
 C9(H9), C6(H6), C23(H23), C26(H26)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C17(H17), C18(H18), C19(H19), C31(H31), C30(H30), C33(H33), C34(H34),
 C15(H15), C14(H14), C16(H16), C1(H1), C32(H32), C13(H13)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C25(H25A,H25B,H25C), C8(H8A,H8B,H8C), C24(H24A,H24B,
 H24C), C11(H11A,H11B,H11C), C7(H7A,H7B,H7C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C)
;
_shelx_res_checksum              9131
_shelx_hkl_checksum              984
_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
;