#------------------------------------------------------------------------------
#$Date: 2021-03-05 03:55:55 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262607 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/65/7706541.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_7706541
loop_
_publ_author_name
'Mikhaylov, Vladimir N.'
'Kazakov, Igor V.'
'Parfeniuk, Tatiana N.'
'Khoroshilova, Olesya V.'
'Scheer, Manfred'
'Timoshkin, Alexey Y.'
'Balova, Irina A.'
_publ_section_title
;
 The carbene transfer to strong Lewis acids: copper is better than silver.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2872
_journal_page_last               2879
_journal_paper_doi               10.1039/d1dt00235j
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C54 H72 Ag N4, Cl4 Ga'
_chemical_formula_sum            'C54 H72 Ag Cl4 Ga N4'
_chemical_formula_weight         1096.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-04-27
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2020-04-27 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.619(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.0476(3)
_cell_length_b                   18.1781(3)
_cell_length_c                   18.1243(3)
_cell_measurement_reflns_used    10239
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.0580
_cell_measurement_theta_min      2.9930
_cell_volume                     5520.41(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -55.00   29.00   1.0000   31.6300
omega____ theta____ kappa____ phi______ frames
    -      -25.4311   77.0000  120.0000 84

#__ type_ start__ end____ width___ exp.time_
  2 omega  -96.00   15.00   1.0000   31.6300
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -19.0000  -60.0000 111

#__ type_ start__ end____ width___ exp.time_
  3 omega    3.00   43.00   1.0000   31.6300
omega____ theta____ kappa____ phi______ frames
    -       26.3686  -57.0000  150.0000 40

#__ type_ start__ end____ width___ exp.time_
  4 omega  -92.00  -35.00   1.0000   31.6300
omega____ theta____ kappa____ phi______ frames
    -      -25.4311 -178.0000 -180.0000 57

#__ type_ start__ end____ width___ exp.time_
  5 omega  -63.00  -27.00   1.0000   31.6300
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -57.0000  150.0000 36

#__ type_ start__ end____ width___ exp.time_
  6 omega  -88.00  -14.00   1.0000   31.6300
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -57.0000   90.0000 74

#__ type_ start__ end____ width___ exp.time_
  7 omega  -90.00  -63.00   1.0000   31.6300
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -57.0000   60.0000 27
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28813
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.390
_diffrn_reflns_theta_min         2.998
_exptl_absorpt_coefficient_mu    1.074
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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    1.319
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.674
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.239
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         8917
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.239
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0456
_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/[σ²(Fo²)+(0.0161P)²+30.0903P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1078
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8162
_reflns_number_total             8917
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00235j2.cif
_cod_data_source_block           kaz_gacl4ipr2ag
_cod_depositor_comments
'Adding full bibliography for 7706540--7706543.cif.'
_cod_original_cell_volume        5520.40(17)
_cod_database_code               7706541
_shelx_shelxl_version_number     2014/7
_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.
;
_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:
 C00C(H00C), C00I(H00I), C00J(H00J), C00K(H00K)
2.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C00A(H00A), C00E(H00E), C00F(H00F), C00G(H00G), C00N(H00N),
 C00R(H00S), C00S(H00T)
2.c Idealised Me refined as rotating group:
 C00L(H00B,H00D,H00H), C00P(H00L,H00M,H00O), C00Q(H00P,H00Q,H00R), C00T(H00U,
 H00V,H00W), C00U(H00X,H00Y,H), C00V(H00Z,HA,HB), C00W(H00,HC,HD), C00X(H0AA,HE,
 HF)
;
_olex2_date_sample_data_collection 2019-07-02
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Ag01 Ag 0.5000 0.73493(2) 0.7500 0.01044(6) Uani 1 2 d S T P . .
Ga02 Ga 0.5000 0.75022(2) 0.2500 0.01817(9) Uani 1 2 d S T P . .
Cl03 Cl 0.43881(5) 0.82029(5) 0.31867(4) 0.03157(17) Uani 1 1 d . . . . .
Cl04 Cl 0.41200(5) 0.68180(5) 0.17897(5) 0.0358(2) Uani 1 1 d . . . . .
N005 N 0.52327(13) 0.67772(12) 0.59206(11) 0.0127(4) Uani 1 1 d . . . . .
N006 N 0.48733(13) 0.79070(12) 0.58444(12) 0.0139(4) Uani 1 1 d . . . . .
C007 C 0.50484(14) 0.73447(13) 0.63455(13) 0.0122(4) Uani 1 1 d . . . . .
C008 C 0.51797(16) 0.69799(15) 0.51735(14) 0.0170(5) Uani 1 1 d . . . . .
H008 H 0.5284 0.6677 0.4775 0.020 Uiso 1 1 calc R . . . .
C009 C 0.63936(15) 0.60305(14) 0.64214(14) 0.0150(4) Uani 1 1 d . . . . .
C00A C 0.49506(16) 0.76943(15) 0.51261(14) 0.0175(5) Uani 1 1 d . . . . .
H00A H 0.4861 0.7991 0.4687 0.021 Uiso 1 1 calc R . . . .
C00B C 0.46927(16) 0.86537(13) 0.60240(14) 0.0144(4) Uani 1 1 d . . . . .
C00C C 0.69356(16) 0.66930(15) 0.64258(16) 0.0193(5) Uani 1 1 d . . . . .
H00C H 0.6609 0.7096 0.6147 0.023 Uiso 1 1 calc R . . . .
C00D C 0.55608(15) 0.60769(13) 0.61979(13) 0.0132(4) Uani 1 1 d . . . . .
C00E C 0.67085(16) 0.53391(15) 0.66533(15) 0.0176(5) Uani 1 1 d . . . . .
H00E H 0.7269 0.5284 0.6808 0.021 Uiso 1 1 calc R . . . .
C00F C 0.53922(16) 0.47963(14) 0.64313(15) 0.0168(5) Uani 1 1 d . . . . .
H00F H 0.5062 0.4377 0.6443 0.020 Uiso 1 1 calc R . . . .
C00G C 0.62143(16) 0.47338(15) 0.66597(15) 0.0177(5) Uani 1 1 d . . . . .
H00G H 0.6440 0.4270 0.6822 0.021 Uiso 1 1 calc R . . . .
C00H C 0.50465(15) 0.54737(14) 0.61837(13) 0.0136(4) Uani 1 1 d . . . . .
C00I C 0.32231(17) 0.83807(16) 0.54922(17) 0.0222(5) Uani 1 1 d . . . . .
H00I H 0.3429 0.7864 0.5526 0.027 Uiso 1 1 calc R . . . .
C00J C 0.41492(15) 0.55421(14) 0.59439(14) 0.0152(4) Uani 1 1 d . . . . .
H00J H 0.4029 0.6020 0.5673 0.018 Uiso 1 1 calc R . . . .
C00K C 0.61923(17) 0.88707(16) 0.64313(16) 0.0218(5) Uani 1 1 d . . . . .
H00K H 0.6201 0.8327 0.6519 0.026 Uiso 1 1 calc R . . . .
C00L C 0.37933(17) 0.49188(16) 0.54197(16) 0.0216(5) Uani 1 1 d . . . . .
H00B H 0.4060 0.4901 0.4985 0.032 Uiso 1 1 calc GR . . . .
H00D H 0.3221 0.5006 0.5249 0.032 Uiso 1 1 calc GR . . . .
H00H H 0.3871 0.4449 0.5689 0.032 Uiso 1 1 calc GR . . . .
C00M C 0.38969(17) 0.88836(15) 0.58559(15) 0.0183(5) Uani 1 1 d . . . . .
C00N C 0.51396(19) 0.98474(16) 0.64612(18) 0.0244(6) Uani 1 1 d . . . . .
H00N H 0.5553 1.0177 0.6672 0.029 Uiso 1 1 calc R . . . .
C00O C 0.53265(17) 0.91218(15) 0.63165(15) 0.0188(5) Uani 1 1 d . . . . .
C00P C 0.2970(2) 0.85762(19) 0.46598(19) 0.0302(7) Uani 1 1 d . . . . .
H00L H 0.2821 0.9097 0.4612 0.045 Uiso 1 1 calc GR . . . .
H00M H 0.2512 0.8273 0.4437 0.045 Uiso 1 1 calc GR . . . .
H00O H 0.3415 0.8484 0.4399 0.045 Uiso 1 1 calc GR . . . .
C00Q C 0.7235(2) 0.6968(2) 0.7229(2) 0.0372(8) Uani 1 1 d . . . . .
H00P H 0.6778 0.7106 0.7457 0.056 Uiso 1 1 calc GR . . . .
H00Q H 0.7580 0.7397 0.7216 0.056 Uiso 1 1 calc GR . . . .
H00R H 0.7537 0.6576 0.7525 0.056 Uiso 1 1 calc GR . . . .
C00R C 0.4358(2) 1.00951(17) 0.63021(19) 0.0286(6) Uani 1 1 d . . . . .
H00S H 0.4241 1.0592 0.6404 0.034 Uiso 1 1 calc R . . . .
C00S C 0.37442(19) 0.96245(16) 0.59957(18) 0.0245(6) Uani 1 1 d . . . . .
H00T H 0.3213 0.9806 0.5879 0.029 Uiso 1 1 calc R . . . .
C00T C 0.2496(2) 0.84124(19) 0.5884(2) 0.0319(7) Uani 1 1 d . . . . .
H00U H 0.2659 0.8271 0.6412 0.048 Uiso 1 1 calc GR . . . .
H00V H 0.2085 0.8073 0.5636 0.048 Uiso 1 1 calc GR . . . .
H00W H 0.2282 0.8914 0.5855 0.048 Uiso 1 1 calc GR . . . .
C00U C 0.37696(18) 0.5555(2) 0.66429(17) 0.0301(7) Uani 1 1 d . . . . .
H00X H 0.3883 0.5091 0.6917 0.045 Uiso 1 1 calc GR . . . .
H00Y H 0.3191 0.5618 0.6494 0.045 Uiso 1 1 calc GR . . . .
H H 0.3991 0.5965 0.6967 0.045 Uiso 1 1 calc GR . . . .
C00V C 0.7626(3) 0.6542(2) 0.6021(3) 0.0512(12) Uani 1 1 d . . . . .
H00Z H 0.7974 0.6164 0.6294 0.077 Uiso 1 1 calc GR . . . .
HA H 0.7931 0.6995 0.5997 0.077 Uiso 1 1 calc GR . . . .
HB H 0.7416 0.6368 0.5511 0.077 Uiso 1 1 calc GR . . . .
C00W C 0.6718(3) 0.9227(3) 0.7105(3) 0.0566(13) Uani 1 1 d . . . . .
H00 H 0.6759 0.9756 0.7015 0.085 Uiso 1 1 calc GR . . . .
HC H 0.7252 0.9006 0.7181 0.085 Uiso 1 1 calc GR . . . .
HD H 0.6484 0.9148 0.7554 0.085 Uiso 1 1 calc GR . . . .
C00X C 0.6541(3) 0.9011(4) 0.5739(3) 0.0666(16) Uani 1 1 d . . . . .
H0AA H 0.6205 0.8778 0.5305 0.100 Uiso 1 1 calc GR . . . .
HE H 0.7080 0.8803 0.5808 0.100 Uiso 1 1 calc GR . . . .
HF H 0.6566 0.9542 0.5654 0.100 Uiso 1 1 calc GR . . . .
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'
Ag Ag -0.8971 1.1015 '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'
Ga Ga 0.2307 1.6083 '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'
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
C007 Ag01 C007 179.55(13) 2_656 . ?
Cl03 Ga02 Cl03 108.37(5) 2_655 . ?
Cl03 Ga02 Cl04 108.77(3) 2_655 2_655 ?
Cl03 Ga02 Cl04 110.28(4) . 2_655 ?
Cl03 Ga02 Cl04 110.28(4) 2_655 . ?
Cl03 Ga02 Cl04 108.77(3) . . ?
Cl04 Ga02 Cl04 110.34(5) 2_655 . ?
C007 N005 C008 111.7(2) . . ?
C007 N005 C00D 126.0(2) . . ?
C008 N005 C00D 121.6(2) . . ?
C007 N006 C00A 111.7(2) . . ?
C007 N006 C00B 125.8(2) . . ?
C00A N006 C00B 122.4(2) . . ?
N005 C007 Ag01 128.37(17) . . ?
N005 C007 N006 103.7(2) . . ?
N006 C007 Ag01 127.89(17) . . ?
C00A C008 N005 106.4(2) . . ?
C00D C009 C00C 122.4(2) . . ?
C00E C009 C00C 120.8(2) . . ?
C00E C009 C00D 116.8(2) . . ?
C008 C00A N006 106.5(2) . . ?
C00M C00B N006 118.1(2) . . ?
C00M C00B C00O 123.4(2) . . ?
C00O C00B N006 118.4(2) . . ?
C009 C00C C00Q 111.1(2) . . ?
C009 C00C C00V 112.2(2) . . ?
C00V C00C C00Q 111.4(3) . . ?
C009 C00D N005 117.4(2) . . ?
C00H C00D N005 118.9(2) . . ?
C00H C00D C009 123.6(2) . . ?
C00G C00E C009 121.0(2) . . ?
C00G C00F C00H 120.5(2) . . ?
C00E C00G C00F 120.9(2) . . ?
C00D C00H C00F 117.2(2) . . ?
C00D C00H C00J 122.4(2) . . ?
C00F C00H C00J 120.4(2) . . ?
C00M C00I C00P 109.9(3) . . ?
C00M C00I C00T 112.7(2) . . ?
C00P C00I C00T 110.0(3) . . ?
C00H C00J C00L 112.4(2) . . ?
C00H C00J C00U 108.9(2) . . ?
C00U C00J C00L 110.3(2) . . ?
C00W C00K C00O 113.3(3) . . ?
C00X C00K C00O 110.9(3) . . ?
C00X C00K C00W 109.4(4) . . ?
C00B C00M C00I 122.7(2) . . ?
C00B C00M C00S 116.9(3) . . ?
C00S C00M C00I 120.3(3) . . ?
C00R C00N C00O 120.9(3) . . ?
C00B C00O C00K 122.0(2) . . ?
C00N C00O C00B 117.3(3) . . ?
C00N C00O C00K 120.5(3) . . ?
C00S C00R C00N 120.6(3) . . ?
C00R C00S C00M 120.9(3) . . ?
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
Ag01 C007 2.109(2) 2_656 ?
Ag01 C007 2.109(2) . ?
Ga02 Cl03 2.1766(8) . ?
Ga02 Cl03 2.1766(8) 2_655 ?
Ga02 Cl04 2.1779(8) . ?
Ga02 Cl04 2.1779(8) 2_655 ?
N005 C007 1.358(3) . ?
N005 C008 1.390(3) . ?
N005 C00D 1.443(3) . ?
N006 C007 1.363(3) . ?
N006 C00A 1.387(3) . ?
N006 C00B 1.442(3) . ?
C008 C00A 1.354(4) . ?
C009 C00C 1.517(4) . ?
C009 C00D 1.405(3) . ?
C009 C00E 1.401(4) . ?
C00B C00M 1.398(4) . ?
C00B C00O 1.400(4) . ?
C00C C00Q 1.534(4) . ?
C00C C00V 1.522(4) . ?
C00D C00H 1.401(4) . ?
C00E C00G 1.387(4) . ?
C00F C00G 1.391(4) . ?
C00F C00H 1.403(3) . ?
C00H C00J 1.516(3) . ?
C00I C00M 1.520(4) . ?
C00I C00P 1.533(4) . ?
C00I C00T 1.539(4) . ?
C00J C00L 1.530(4) . ?
C00J C00U 1.525(4) . ?
C00K C00O 1.522(4) . ?
C00K C00W 1.521(5) . ?
C00K C00X 1.506(5) . ?
C00M C00S 1.404(4) . ?
C00N C00O 1.393(4) . ?
C00N C00R 1.386(4) . ?
C00R C00S 1.386(4) . ?
