#------------------------------------------------------------------------------
#$Date: 2020-06-05 12:46:04 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252695 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/63/7126344.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7126344
loop_
_publ_author_name
'Chen, Bai-Ling'
'Zhang, Yuan'
'Lei, Ya-Ru'
'Wang, Hui-Ming'
'Chen, Zili'
_publ_section_title
;
 An allenylidene Au(i) catalyst derived from triazole units and its
 initial application.
;
_journal_issue                   43
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5787
_journal_page_last               5790
_journal_paper_doi               10.1039/d0cc00429d
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C28 H21 Au N3 P, C H2 Cl2'
_chemical_formula_sum            'C29 H23 Au Cl2 N3 P'
_chemical_formula_weight         712.34
_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             2019-04-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-04-15 deposited with the CCDC.	2020-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.908(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3683(6)
_cell_length_b                   9.5614(5)
_cell_length_c                   24.8060(14)
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.532
_cell_measurement_theta_min      2.284
_cell_volume                     2690.1(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      149.98
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            27504
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.541
_diffrn_reflns_theta_min         2.692
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.750
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1155 before and 0.0529 after correction. The Ratio of minimum to maximum transmission is 0.5381. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.684
_refine_diff_density_min         -1.486
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         6188
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0288P)²+1.1354P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0568
_refine_ls_wR_factor_ref         0.0620
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5065
_reflns_number_total             6188
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc00429d2.cif
_cod_data_source_block           mo_cbl2019032503_0m
_cod_depositor_comments
'Adding full bibliography for 7126343--7126346.cif.'
_cod_database_code               7126344
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.500
_shelx_estimated_absorpt_t_min   0.364
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
2. Others
 Sof(H0AC)=Sof(H0AD)=Sof(Cl0A)=Sof(Cl1A)=1-FVAR(1)
 Sof(Cl1)=Sof(Cl2)=Sof(H0AA)=Sof(H0AB)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C0AA(H0AC,H0AD), C0AA(H0AA,H0AB)
3.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C10(H10), C9(H9), C6(H6), C8(H8), C4(H4), C22(H22), C7(H7), C(H),
 C26(H26), C12(H12), C24(H24), C16(H16), C28(H28), C13(H13), C18(H18), C21(H21),
  C19(H19), C15(H15), C27(H27), C20(H20)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.65464(2) 0.51001(2) 0.64576(2) 0.01969(5) Uani 1 1 d . . . . .
P1 P 0.80859(7) 0.50061(7) 0.59169(4) 0.01848(17) Uani 1 1 d . . . . .
N1 N 0.1477(2) 0.5573(2) 0.77084(11) 0.0173(5) Uani 1 1 d . . . . .
C3 C 0.5144(3) 0.5237(3) 0.69009(14) 0.0218(7) Uani 1 1 d . . . . .
C2 C 0.4263(3) 0.5374(3) 0.71348(14) 0.0207(7) Uani 1 1 d . . . . .
C25 C 0.9598(3) 0.1223(3) 0.62437(15) 0.0294(8) Uani 1 1 d . . . . .
H25 H 1.001217 0.080325 0.654769 0.035 Uiso 1 1 calc R . . . .
N3 N 0.3150(2) 0.6604(3) 0.77985(12) 0.0241(6) Uani 1 1 d . . . . .
C10 C -0.0388(3) 0.6426(3) 0.80029(14) 0.0236(7) Uani 1 1 d . . . . .
H10 H -0.003278 0.730796 0.808322 0.028 Uiso 1 1 calc R . . . .
C9 C -0.1570(3) 0.6203(3) 0.80830(15) 0.0280(8) Uani 1 1 d . . . . .
H9 H -0.202818 0.693385 0.822158 0.034 Uiso 1 1 calc R . . . .
C5 C 0.0266(3) 0.5343(3) 0.78041(13) 0.0180(6) Uani 1 1 d . . . . .
C6 C -0.0223(3) 0.4041(3) 0.76940(14) 0.0226(7) Uani 1 1 d . . . . .
H6 H 0.024549 0.329843 0.757104 0.027 Uiso 1 1 calc R . . . .
C8 C -0.2085(3) 0.4916(3) 0.79612(17) 0.0314(8) Uani 1 1 d . . . . .
H8 H -0.289710 0.477216 0.801110 0.038 Uiso 1 1 calc R . . . .
C4 C 0.2143(3) 0.4934(3) 0.73547(14) 0.0193(7) Uani 1 1 d . . . . .
H4 H 0.191933 0.418663 0.711699 0.023 Uiso 1 1 calc R . . . .
C22 C 0.6668(3) 0.5101(3) 0.49701(16) 0.0301(8) Uani 1 1 d . . . . .
H22 H 0.622446 0.440406 0.513885 0.036 Uiso 1 1 calc R . . . .
C11 C 0.9344(3) 0.6020(3) 0.61734(13) 0.0188(6) Uani 1 1 d . . . . .
C1 C 0.3217(3) 0.5593(3) 0.74108(13) 0.0178(6) Uani 1 1 d . . . . .
N2 N 0.2093(2) 0.6596(3) 0.79772(12) 0.0239(6) Uani 1 1 d . . . . .
C7 C -0.1416(3) 0.3840(3) 0.77670(15) 0.0298(8) Uani 1 1 d . . . . .
H7 H -0.177177 0.296072 0.768316 0.036 Uiso 1 1 calc R . . . .
C C 1.1237(3) 0.7652(3) 0.65659(14) 0.0267(8) Uani 1 1 d . . . . .
H H 1.188240 0.821708 0.669652 0.032 Uiso 1 1 calc R . . . .
C26 C 0.9359(3) 0.0463(4) 0.57824(17) 0.0370(9) Uani 1 1 d . . . . .
H26 H 0.958737 -0.049176 0.576859 0.044 Uiso 1 1 calc R . . . .
C17 C 0.7670(3) 0.5658(3) 0.52422(13) 0.0216(7) Uani 1 1 d . . . . .
C12 C 0.9213(3) 0.6981(3) 0.65845(13) 0.0223(7) Uani 1 1 d . . . . .
H12 H 0.846983 0.708167 0.673356 0.027 Uiso 1 1 calc R . . . .
C24 C 0.9239(3) 0.2601(3) 0.62683(14) 0.0249(7) Uani 1 1 d . . . . .
H24 H 0.940553 0.311954 0.659116 0.030 Uiso 1 1 calc R . . . .
C16 C 1.0450(3) 0.5870(3) 0.59631(15) 0.0274(8) Uani 1 1 d . . . . .
H16 H 1.055606 0.520888 0.568465 0.033 Uiso 1 1 calc R . . . .
C23 C 0.8642(3) 0.3236(3) 0.58295(13) 0.0195(7) Uani 1 1 d . . . . .
C28 C 0.8421(4) 0.2473(4) 0.53611(15) 0.0378(9) Uani 1 1 d . . . . .
H28 H 0.802036 0.289232 0.505375 0.045 Uiso 1 1 calc R . . . .
C13 C 1.0160(3) 0.7797(3) 0.67796(14) 0.0261(8) Uani 1 1 d . . . . .
H13 H 1.006303 0.845365 0.706035 0.031 Uiso 1 1 calc R . . . .
C18 C 0.8285(3) 0.6713(3) 0.49981(15) 0.0270(8) Uani 1 1 d . . . . .
H18 H 0.896823 0.710818 0.518044 0.032 Uiso 1 1 calc R . . . .
C21 C 0.6315(3) 0.5553(4) 0.44577(16) 0.0355(9) Uani 1 1 d . . . . .
H21 H 0.564584 0.514182 0.426940 0.043 Uiso 1 1 calc R . . . .
C19 C 0.7901(3) 0.7188(4) 0.44887(15) 0.0327(9) Uani 1 1 d . . . . .
H19 H 0.831178 0.792391 0.432559 0.039 Uiso 1 1 calc R . . . .
C15 C 1.1386(3) 0.6684(3) 0.61609(15) 0.0296(8) Uani 1 1 d . . . . .
H15 H 1.213557 0.657964 0.601824 0.035 Uiso 1 1 calc R . . . .
C27 C 0.8789(4) 0.1081(4) 0.53408(17) 0.0479(11) Uani 1 1 d . . . . .
H27 H 0.864307 0.055912 0.501729 0.057 Uiso 1 1 calc R . . . .
C20 C 0.6923(3) 0.6597(4) 0.42170(16) 0.0373(9) Uani 1 1 d . . . . .
H20 H 0.667241 0.691046 0.386438 0.045 Uiso 1 1 calc R . . . .
Cl1 Cl 0.3501(2) 0.9316(3) 0.58735(9) 0.0579(7) Uani 0.709(8) 1 d . . P A 1
Cl2 Cl 0.5420(4) 0.8105(2) 0.53549(14) 0.0973(14) Uani 0.709(8) 1 d . . P A 1
C0AA C 0.4999(6) 0.9168(12) 0.5832(3) 0.159(4) Uani 1 1 d . . . . .
H0AC H 0.506593 0.874356 0.619678 0.191 Uiso 0.291(8) 1 calc R . P A 2
H0AD H 0.496328 1.019067 0.589081 0.191 Uiso 0.291(8) 1 calc R . P A 2
H0AA H 0.532295 1.010996 0.576838 0.191 Uiso 0.709(8) 1 calc R . P A 1
H0AB H 0.535086 0.883571 0.618491 0.191 Uiso 0.709(8) 1 calc R . P A 1
Cl0A Cl 0.6287(10) 0.8900(18) 0.5591(4) 0.163(7) Uani 0.291(8) 1 d . . P A 2
Cl1A Cl 0.3787(13) 0.8780(19) 0.5605(9) 0.227(9) Uani 0.291(8) 1 d . . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Au1 P1 176.93(10) . . ?
C11 P1 Au1 113.14(11) . . ?
C11 P1 C17 106.86(14) . . ?
C11 P1 C23 105.49(13) . . ?
C17 P1 Au1 111.49(10) . . ?
C17 P1 C23 106.21(15) . . ?
C23 P1 Au1 113.13(10) . . ?
C4 N1 C5 129.1(3) . . ?
C4 N1 N2 110.8(2) . . ?
N2 N1 C5 120.1(2) . . ?
C2 C3 Au1 175.1(3) . . ?
C3 C2 C1 177.9(3) . . ?
C26 C25 H25 120.0 . . ?
C26 C25 C24 120.1(3) . . ?
C24 C25 H25 120.0 . . ?
N2 N3 C1 109.2(2) . . ?
C9 C10 H10 120.5 . . ?
C5 C10 H10 120.5 . . ?
C5 C10 C9 119.0(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 C10 120.2(3) . . ?
C8 C9 H9 119.9 . . ?
C10 C5 N1 119.4(3) . . ?
C6 C5 N1 119.0(3) . . ?
C6 C5 C10 121.7(3) . . ?
C5 C6 H6 120.7 . . ?
C5 C6 C7 118.7(3) . . ?
C7 C6 H6 120.7 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 C9 120.1(3) . . ?
C7 C8 H8 120.0 . . ?
N1 C4 H4 127.4 . . ?
N1 C4 C1 105.2(3) . . ?
C1 C4 H4 127.4 . . ?
C17 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C17 120.4(3) . . ?
C12 C11 P1 119.4(2) . . ?
C12 C11 C16 119.0(3) . . ?
C16 C11 P1 121.5(2) . . ?
N3 C1 C2 121.9(3) . . ?
N3 C1 C4 107.7(3) . . ?
C4 C1 C2 130.4(3) . . ?
N3 N2 N1 107.1(2) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.3(3) . . ?
C8 C7 H7 119.8 . . ?
C13 C H 119.9 . . ?
C13 C C15 120.2(3) . . ?
C15 C H 119.9 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.8(3) . . ?
C27 C26 H26 120.1 . . ?
C22 C17 P1 117.9(3) . . ?
C22 C17 C18 119.1(3) . . ?
C18 C17 P1 122.9(3) . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.5(3) . . ?
C13 C12 H12 119.7 . . ?
C25 C24 H24 119.5 . . ?
C25 C24 C23 121.0(3) . . ?
C23 C24 H24 119.5 . . ?
C11 C16 H16 120.0 . . ?
C15 C16 C11 120.0(3) . . ?
C15 C16 H16 120.0 . . ?
C24 C23 P1 118.0(2) . . ?
C28 C23 P1 123.1(3) . . ?
C28 C23 C24 118.8(3) . . ?
C23 C28 H28 120.1 . . ?
C23 C28 C27 119.8(3) . . ?
C27 C28 H28 120.1 . . ?
C C13 C12 119.9(3) . . ?
C C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 119.9(3) . . ?
C19 C18 H18 120.0 . . ?
C22 C21 H21 119.8 . . ?
C20 C21 C22 120.4(4) . . ?
C20 C21 H21 119.8 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.3(3) . . ?
C20 C19 H19 119.9 . . ?
C C15 H15 119.8 . . ?
C16 C15 C 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C26 C27 C28 120.6(4) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C21 C20 C19 119.9(4) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
Cl1 C0AA H0AA 108.4 . . ?
Cl1 C0AA H0AB 108.4 . . ?
Cl2 C0AA Cl1 115.4(4) . . ?
Cl2 C0AA H0AA 108.4 . . ?
Cl2 C0AA H0AB 108.4 . . ?
H0AC C0AA H0AD 105.7 . . ?
H0AA C0AA H0AB 107.5 . . ?
Cl0A C0AA H0AC 104.7 . . ?
Cl0A C0AA H0AD 104.7 . . ?
Cl1A C0AA H0AC 104.7 . . ?
Cl1A C0AA H0AD 104.7 . . ?
Cl1A C0AA Cl0A 130.2(10) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.2781(8) . ?
Au1 C3 2.002(3) . ?
P1 C11 1.807(3) . ?
P1 C17 1.818(3) . ?
P1 C23 1.824(3) . ?
N1 C5 1.429(4) . ?
N1 C4 1.345(4) . ?
N1 N2 1.352(3) . ?
C3 C2 1.198(5) . ?
C2 C1 1.427(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.367(5) . ?
C25 C24 1.382(4) . ?
N3 C1 1.370(4) . ?
N3 N2 1.310(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.389(4) . ?
C10 C5 1.385(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.387(5) . ?
C5 C6 1.383(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.394(4) . ?
C8 H8 0.9500 . ?
C8 C7 1.385(5) . ?
C4 H4 0.9500 . ?
C4 C1 1.372(4) . ?
C22 H22 0.9500 . ?
C22 C17 1.390(5) . ?
C22 C21 1.377(5) . ?
C11 C12 1.388(4) . ?
C11 C16 1.401(4) . ?
C7 H7 0.9500 . ?
C H 0.9500 . ?
C C13 1.374(5) . ?
C C15 1.384(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.368(6) . ?
C17 C18 1.389(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(4) . ?
C24 H24 0.9500 . ?
C24 C23 1.384(4) . ?
C16 H16 0.9500 . ?
C16 C15 1.381(5) . ?
C23 C28 1.381(5) . ?
C28 H28 0.9500 . ?
C28 C27 1.397(5) . ?
C13 H13 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.385(5) . ?
C21 H21 0.9500 . ?
C21 C20 1.373(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(5) . ?
C15 H15 0.9500 . ?
C27 H27 0.9500 . ?
C20 H20 0.9500 . ?
Cl1 C0AA 1.718(7) . ?
Cl2 C0AA 1.655(7) . ?
C0AA H0AC 0.9900 . ?
C0AA H0AD 0.9900 . ?
C0AA H0AA 0.9900 . ?
C0AA H0AB 0.9900 . ?
C0AA Cl0A 1.639(9) . ?
C0AA Cl1A 1.499(11) . ?
