#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:47:38 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179936 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/31/7023189.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_7023189
loop_
_publ_author_name
'Zhang, Dao'
'Zhou, Sen'
'Li, Zhiming'
'Wang, Quanrui'
'Weng, Linhong'
_publ_section_title
;
 Direct synthesis of cis-dihalido-bis(NHC) complex of nickel(II) and
 catalytic application in olefin addition polymerization: effect of
 halogen co-ligands and density functional theory study.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12020
_journal_page_last               12030
_journal_paper_doi               10.1039/c3dt50957e
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C30 H42 Ag2 Br Cl N6'
_chemical_formula_weight         817.79
_chemical_name_systematic
; 
 ? 
;
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 108.620(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.868(5)
_cell_length_b                   12.316(5)
_cell_length_c                   11.078(5)
_cell_measurement_reflns_used    853
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.542
_cell_measurement_theta_min      3.706
_cell_volume                     1663.8(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7364
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.670
_exptl_absorpt_coefficient_mu    2.487
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_description       sheet
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.201
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0.0021(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         3258
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0457
_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)+(0.0873P)²] 
 where P=(Fo²+2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1455
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2298
_reflns_number_total             3258
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c3dt50957e.txt
_cod_data_source_block           a20712a
_cod_database_code               7023189
#BEGIN Tags that were not found in dictionaries:
_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_min   0.401
_shelx_estimated_absorpt_t_max   0.663
_shelxl_version_number           2013-2
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Ag1 Ag 0.95520(3) 1.01606(3) 0.15115(4) 0.0685(2) Uani 1 1 d . . .
Br1 Br 1.12993(7) 1.05445(10) 0.12195(9) 0.0923(4) Uani 0.5 1 d . . P
Cl1 Cl 1.12993(7) 1.05445(10) 0.12195(9) 0.0923(4) Uani 0.5 1 d . . P
N1 N 0.8199(3) 1.0517(3) 0.3415(3) 0.0537(9) Uani 1 1 d . . .
N2 N 0.7824(3) 0.9004(3) 0.2401(3) 0.0501(9) Uani 1 1 d . . .
N3 N 0.6353(3) 0.9476(4) -0.0410(4) 0.0650(11) Uani 1 1 d . . .
H3A H 0.6977 0.9690 0.0093 0.078 Uiso 1 1 calc R U .
C1 C 0.8413(3) 0.9925(4) 0.2502(4) 0.0504(11) Uani 1 1 d . . .
C2 C 0.7497(4) 0.9943(5) 0.3902(5) 0.0692(15) Uani 1 1 d . . .
H2 H 0.7241 1.0166 0.4558 0.083 Uiso 1 1 calc R U .
C3 C 0.7260(4) 0.9021(5) 0.3264(5) 0.0668(14) Uani 1 1 d . . .
H3 H 0.6795 0.8481 0.3379 0.080 Uiso 1 1 calc R U .
C4 C 0.7795(4) 0.8112(4) 0.1538(5) 0.0577(11) Uani 1 1 d . . .
H4A H 0.8158 0.7488 0.2026 0.069 Uiso 1 1 calc R U .
H4B H 0.8197 0.8316 0.0966 0.069 Uiso 1 1 calc R U .
C5 C 0.6635(3) 0.7798(4) 0.0758(4) 0.0539(11) Uani 1 1 d . . .
C6 C 0.6247(4) 0.6812(5) 0.1006(5) 0.0714(14) Uani 1 1 d . . .
H6 H 0.6687 0.6365 0.1641 0.086 Uiso 1 1 calc R U .
C7 C 0.5181(5) 0.6482(6) 0.0294(7) 0.094(2) Uani 1 1 d . . .
H7 H 0.4904 0.5822 0.0462 0.112 Uiso 1 1 calc R U .
C8 C 0.4561(5) 0.7147(6) -0.0646(6) 0.0902(19) Uani 1 1 d . . .
H8 H 0.3860 0.6927 -0.1129 0.108 Uiso 1 1 calc R U .
C9 C 0.4935(4) 0.8104(5) -0.0890(5) 0.0710(14) Uani 1 1 d . . .
H9 H 0.4488 0.8534 -0.1539 0.085 Uiso 1 1 calc R U .
C10 C 0.5984(4) 0.8479(4) -0.0194(4) 0.0535(11) Uani 1 1 d . . .
C11 C 0.5766(5) 1.0193(5) -0.1427(5) 0.0792(16) Uani 1 1 d . . .
H11A H 0.5606 0.9821 -0.2228 0.119 Uiso 1 1 calc R U .
H11B H 0.6207 1.0821 -0.1431 0.119 Uiso 1 1 calc R U .
H11C H 0.5093 1.0415 -0.1301 0.119 Uiso 1 1 calc R U .
C12 C 0.8660(4) 1.1607(4) 0.3894(5) 0.0614(12) Uani 1 1 d . . .
C13 C 0.8800(10) 1.2259(6) 0.2850(9) 0.175(5) Uani 1 1 d . . .
H13A H 0.8969 1.2994 0.3131 0.263 Uiso 1 1 calc R U .
H13B H 0.8134 1.2244 0.2141 0.263 Uiso 1 1 calc R U .
H13C H 0.9388 1.1964 0.2594 0.263 Uiso 1 1 calc R U .
C14 C 0.9671(8) 1.1472(7) 0.4881(12) 0.242(9) Uani 1 1 d . . .
H14A H 1.0190 1.1129 0.4545 0.362 Uiso 1 1 calc R U .
H14B H 0.9561 1.1026 0.5541 0.362 Uiso 1 1 calc R U .
H14C H 0.9947 1.2169 0.5226 0.362 Uiso 1 1 calc R U .
C15 C 0.7857(8) 1.2245(8) 0.4350(11) 0.150(4) Uani 1 1 d . . .
H15A H 0.7878 1.1987 0.5175 0.225 Uiso 1 1 calc R U .
H15B H 0.7131 1.2152 0.3761 0.225 Uiso 1 1 calc R U .
H15C H 0.8050 1.3000 0.4404 0.225 Uiso 1 1 calc R U .
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'
N N 0.0061 0.0033 '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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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_3
C1 Ag1 Br1 157.69(12) .
C1 Ag1 Br1 113.19(12) 3_775
Br1 Ag1 Br1 88.70(3) 3_775
Ag1 Br1 Ag1 91.29(3) 3_775
C1 N1 C2 109.4(4) .
C1 N1 C12 126.9(4) .
C2 N1 C12 123.7(4) .
C1 N2 C3 109.7(4) .
C1 N2 C4 126.0(4) .
C3 N2 C4 124.2(4) .
C10 N3 C11 124.3(5) .
C10 N3 H3A 117.8 .
C11 N3 H3A 117.8 .
N1 C1 N2 105.9(4) .
N1 C1 Ag1 131.2(3) .
N2 C1 Ag1 122.5(3) .
C3 C2 N1 107.4(4) .
C3 C2 H2 126.3 .
N1 C2 H2 126.3 .
C2 C3 N2 107.6(4) .
C2 C3 H3 126.2 .
N2 C3 H3 126.2 .
N2 C4 C5 112.5(4) .
N2 C4 H4A 109.1 .
C5 C4 H4A 109.1 .
N2 C4 H4B 109.1 .
C5 C4 H4B 109.1 .
H4A C4 H4B 107.8 .
C6 C5 C10 120.9(4) .
C6 C5 C4 117.7(4) .
C10 C5 C4 121.4(4) .
C5 C6 C7 119.6(6) .
C5 C6 H6 120.2 .
C7 C6 H6 120.2 .
C8 C7 C6 118.9(6) .
C8 C7 H7 120.6 .
C6 C7 H7 120.6 .
C9 C8 C7 121.6(6) .
C9 C8 H8 119.2 .
C7 C8 H8 119.2 .
C8 C9 C10 121.8(6) .
C8 C9 H9 119.1 .
C10 C9 H9 119.1 .
N3 C10 C5 120.9(4) .
N3 C10 C9 121.8(5) .
C5 C10 C9 117.2(5) .
N3 C11 H11A 109.5 .
N3 C11 H11B 109.5 .
H11A C11 H11B 109.5 .
N3 C11 H11C 109.5 .
H11A C11 H11C 109.5 .
H11B C11 H11C 109.5 .
C14 C12 C13 111.1(8) .
C14 C12 N1 109.3(5) .
C13 C12 N1 110.3(5) .
C14 C12 C15 111.2(8) .
C13 C12 C15 104.5(7) .
N1 C12 C15 110.4(5) .
C12 C13 H13A 109.5 .
C12 C13 H13B 109.5 .
H13A C13 H13B 109.5 .
C12 C13 H13C 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
C12 C14 H14A 109.5 .
C12 C14 H14B 109.5 .
H14A C14 H14B 109.5 .
C12 C14 H14C 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
C12 C15 H15A 109.5 .
C12 C15 H15B 109.5 .
H15A C15 H15B 109.5 .
C12 C15 H15C 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 C1 2.112(4) .
Ag1 Br1 2.4184(12) .
Ag1 Br1 2.9984(15) 3_775
Br1 Ag1 2.9984(15) 3_775
N1 C1 1.346(6) .
N1 C2 1.385(6) .
N1 C12 1.495(6) .
N2 C1 1.349(6) .
N2 C3 1.373(6) .
N2 C4 1.449(6) .
N3 C10 1.365(6) .
N3 C11 1.441(7) .
N3 H3A 0.8600 .
C2 C3 1.321(7) .
C2 H2 0.9300 .
C3 H3 0.9300 .
C4 C5 1.517(6) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.374(7) .
C5 C10 1.396(6) .
C6 C7 1.406(8) .
C6 H6 0.9300 .
C7 C8 1.364(10) .
C7 H7 0.9300 .
C8 C9 1.332(9) .
C8 H8 0.9300 .
C9 C10 1.402(7) .
C9 H9 0.9300 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 C14 1.417(9) .
C12 C13 1.465(9) .
C12 C15 1.508(9) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
