#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:35:12 +0100 (vie 25 de mar de 2016) $
#$Revision: 179797 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/93/7009396.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_7009396
loop_
_publ_author_name
'Charmant, Jonathan P. H.'
'Fallis, Ian A.'
'Hunt, Neil J.'
'Lloyd-Jones, Guy C.'
'Murray, Martin'
'Nowak, Thorsten'
_publ_section_title
;
 Ligand exchange and stereodynamics in the cationic
 palladium(II)--π-allyl complex of
 2,2'-bis(pyridyl)-1,1'-binaphthalene, a novel atropisomeric N,N-ligand
;
_journal_issue                   11
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1723
_journal_paper_doi               10.1039/b000651n
_journal_year                    2000
_chemical_formula_sum            'C30 H20 Cl2 N2 Zn'
_chemical_formula_weight         544.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.510(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.6724(17)
_cell_length_b                   9.0454(9)
_cell_length_c                   15.9192(20)
_cell_measurement_reflns_used    319
_cell_measurement_temperature    173(2)
_cell_volume                     2518.3(5)
_computing_cell_refinement       'Bruker SMART V4'
_computing_data_collection       'Bruker SMART V4'
_computing_data_reduction        'Bruker SAINT V4'
_computing_molecular_graphics    'Bruker SHELXTL V5'
_computing_publication_material  'Bruker SHELXTL V5'
_computing_structure_refinement  'Bruker SHELXTL V5'
_computing_structure_solution    'Bruker SHELXTL V5'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'frame exposures each covering 0.3 deg in ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25226
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.209
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 G. M. Sheldrick. 
 SADABS: A program for absorption correction with the Siemens SMART 
system; 
 University of Göttingen: Germany, 1996.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.0026(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5741
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0353P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0609
_reflns_number_gt                4882
_reflns_number_total             5741
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b000651n.txt
_cod_data_source_block           24
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2518.30(53)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7009396
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn 0.715982(9) 0.540291(17) 0.285632(11) 0.02176(6) Uani 1 1 d . . .
Cl1 Cl 0.80135(2) 0.68430(4) 0.25325(2) 0.02880(9) Uani 1 1 d . . .
Cl2 Cl 0.60720(2) 0.48774(4) 0.17368(3) 0.03424(10) Uani 1 1 d . . .
N1 N 0.77210(7) 0.34336(12) 0.32549(8) 0.0230(2) Uani 1 1 d . . .
C2 C 0.82705(9) 0.30741(16) 0.29229(10) 0.0290(3) Uani 1 1 d . . .
H2 H 0.8451 0.3803 0.2637 0.035 Uiso 1 1 calc R . .
C3 C 0.85769(9) 0.16689(17) 0.29894(11) 0.0327(3) Uani 1 1 d . . .
H3 H 0.8966 0.1464 0.2769 0.039 Uiso 1 1 calc R . .
C4 C 0.82916(9) 0.05758(16) 0.33910(11) 0.0324(3) Uani 1 1 d . . .
H4 H 0.8476 -0.0386 0.3431 0.039 Uiso 1 1 calc R . .
C5 C 0.77277(9) 0.09335(16) 0.37321(10) 0.0284(3) Uani 1 1 d . . .
H5 H 0.7527 0.0207 0.3999 0.034 Uiso 1 1 calc R . .
C6 C 0.74604(8) 0.23811(15) 0.36766(9) 0.0218(3) Uani 1 1 d . . .
C7 C 0.69060(8) 0.28159(14) 0.41187(9) 0.0218(3) Uani 1 1 d . . .
C8 C 0.71364(7) 0.37402(14) 0.48600(9) 0.0199(3) Uani 1 1 d . . .
C9 C 0.66380(8) 0.39995(15) 0.53527(9) 0.0223(3) Uani 1 1 d . . .
C10 C 0.68588(9) 0.48673(16) 0.61470(10) 0.0274(3) Uani 1 1 d . . .
H10 H 0.7341 0.5299 0.6357 0.033 Uiso 1 1 calc R . .
C11 C 0.63677(10) 0.50767(18) 0.66096(11) 0.0349(4) Uani 1 1 d . . .
H11 H 0.6518 0.5655 0.7125 0.042 Uiso 1 1 calc R . .
C12 C 0.56353(10) 0.44154(19) 0.63029(11) 0.0370(4) Uani 1 1 d . . .
H12 H 0.5307 0.4552 0.6621 0.044 Uiso 1 1 calc R . .
C13 C 0.54078(9) 0.35799(18) 0.55446(11) 0.0331(4) Uani 1 1 d . . .
H13 H 0.4922 0.3160 0.5347 0.040 Uiso 1 1 calc R . .
C14 C 0.58980(8) 0.33390(15) 0.50501(10) 0.0256(3) Uani 1 1 d . . .
C15 C 0.56703(8) 0.24607(16) 0.42612(10) 0.0297(3) Uani 1 1 d . . .
H15 H 0.5181 0.2061 0.4047 0.036 Uiso 1 1 calc R . .
C16 C 0.61616(8) 0.21944(15) 0.38121(10) 0.0270(3) Uani 1 1 d . . .
H16 H 0.6007 0.1602 0.3302 0.032 Uiso 1 1 calc R . .
N21 N 0.68303(7) 0.66093(12) 0.37491(8) 0.0227(2) Uani 1 1 d . . .
C22 C 0.61715(8) 0.73735(15) 0.34089(10) 0.0274(3) Uani 1 1 d . . .
H22 H 0.5853 0.7174 0.2824 0.033 Uiso 1 1 calc R . .
C23 C 0.59476(9) 0.84382(16) 0.38882(11) 0.0322(4) Uani 1 1 d . . .
H23 H 0.5486 0.8935 0.3634 0.039 Uiso 1 1 calc R . .
C24 C 0.64215(10) 0.87490(17) 0.47497(11) 0.0366(4) Uani 1 1 d . . .
H24 H 0.6288 0.9471 0.5084 0.044 Uiso 1 1 calc R . .
C25 C 0.70991(10) 0.79739(16) 0.51126(10) 0.0320(4) Uani 1 1 d . . .
H25 H 0.7427 0.8177 0.5692 0.038 Uiso 1 1 calc R . .
C26 C 0.72883(8) 0.68843(15) 0.46045(9) 0.0235(3) Uani 1 1 d . . .
C27 C 0.79842(8) 0.59490(16) 0.50106(9) 0.0242(3) Uani 1 1 d . . .
C28 C 0.79129(8) 0.44537(15) 0.51602(9) 0.0215(3) Uani 1 1 d . . .
C29 C 0.85817(8) 0.36006(16) 0.56264(9) 0.0254(3) Uani 1 1 d . . .
C30 C 0.85417(9) 0.20911(17) 0.58550(10) 0.0305(3) Uani 1 1 d . . .
H30 H 0.8069 0.1623 0.5685 0.037 Uiso 1 1 calc R . .
C31 C 0.91909(10) 0.1314(2) 0.63235(11) 0.0402(4) Uani 1 1 d . . .
H31 H 0.9155 0.0328 0.6469 0.048 Uiso 1 1 calc R . .
C32 C 0.99122(10) 0.2012(2) 0.65839(13) 0.0497(5) Uani 1 1 d . . .
H32 H 1.0350 0.1482 0.6901 0.060 Uiso 1 1 calc R . .
C33 C 0.99704(10) 0.3448(2) 0.63745(12) 0.0479(5) Uani 1 1 d . . .
H33 H 1.0451 0.3886 0.6545 0.057 Uiso 1 1 calc R . .
C34 C 0.93140(9) 0.4298(2) 0.59002(11) 0.0350(4) Uani 1 1 d . . .
C35 C 0.93599(9) 0.5817(2) 0.57044(12) 0.0426(4) Uani 1 1 d . . .
H35 H 0.9836 0.6269 0.5862 0.051 Uiso 1 1 calc R . .
C36 C 0.87179(9) 0.66238(18) 0.52889(11) 0.0363(4) Uani 1 1 d . . .
H36 H 0.8760 0.7627 0.5186 0.044 Uiso 1 1 calc R . .
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'
Zn Zn 0.2839 1.4301 '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
N21 Zn N1 119.52(5) . . ?
N21 Zn Cl2 104.86(3) . . ?
N1 Zn Cl2 106.56(3) . . ?
N21 Zn Cl1 105.01(3) . . ?
N1 Zn Cl1 104.30(3) . . ?
Cl2 Zn Cl1 117.306(15) . . ?
C2 N1 C6 118.77(12) . . ?
C2 N1 Zn 117.68(9) . . ?
C6 N1 Zn 122.15(9) . . ?
N1 C2 C3 122.88(14) . . ?
C4 C3 C2 118.50(15) . . ?
C3 C4 C5 118.99(14) . . ?
C4 C5 C6 120.05(14) . . ?
N1 C6 C5 120.71(13) . . ?
N1 C6 C7 118.59(12) . . ?
C5 C6 C7 120.64(13) . . ?
C8 C7 C16 120.44(13) . . ?
C8 C7 C6 120.02(12) . . ?
C16 C7 C6 119.40(12) . . ?
C7 C8 C9 119.87(12) . . ?
C7 C8 C28 120.43(12) . . ?
C9 C8 C28 119.69(12) . . ?
C10 C9 C14 118.48(13) . . ?
C10 C9 C8 122.45(13) . . ?
C14 C9 C8 119.06(13) . . ?
C11 C10 C9 120.82(15) . . ?
C10 C11 C12 120.17(16) . . ?
C13 C12 C11 120.35(15) . . ?
C12 C13 C14 121.10(15) . . ?
C13 C14 C15 121.72(14) . . ?
C13 C14 C9 119.08(14) . . ?
C15 C14 C9 119.21(13) . . ?
C16 C15 C14 120.88(13) . . ?
C15 C16 C7 120.42(14) . . ?
C22 N21 C26 118.42(12) . . ?
C22 N21 Zn 116.60(10) . . ?
C26 N21 Zn 123.93(9) . . ?
N21 C22 C23 123.08(14) . . ?
C24 C23 C22 118.66(14) . . ?
C23 C24 C25 119.17(14) . . ?
C24 C25 C26 119.72(15) . . ?
N21 C26 C25 120.90(13) . . ?
N21 C26 C27 118.57(12) . . ?
C25 C26 C27 120.47(13) . . ?
C28 C27 C36 120.33(14) . . ?
C28 C27 C26 120.31(12) . . ?
C36 C27 C26 119.25(13) . . ?
C27 C28 C29 119.65(13) . . ?
C27 C28 C8 120.23(12) . . ?
C29 C28 C8 120.09(12) . . ?
C30 C29 C34 118.46(14) . . ?
C30 C29 C28 122.34(13) . . ?
C34 C29 C28 119.17(14) . . ?
C31 C30 C29 120.98(16) . . ?
C30 C31 C32 120.04(17) . . ?
C33 C32 C31 120.46(16) . . ?
C32 C33 C34 121.41(17) . . ?
C35 C34 C33 122.29(16) . . ?
C35 C34 C29 119.07(14) . . ?
C33 C34 C29 118.63(16) . . ?
C36 C35 C34 121.04(15) . . ?
C35 C36 C27 120.66(15) . . ?
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
Zn N21 2.0499(12) . ?
Zn N1 2.0513(11) . ?
Zn Cl2 2.2341(4) . ?
Zn Cl1 2.2537(4) . ?
N1 C2 1.3484(18) . ?
N1 C6 1.3501(17) . ?
C2 C3 1.383(2) . ?
C3 C4 1.382(2) . ?
C4 C5 1.382(2) . ?
C5 C6 1.3931(19) . ?
C6 C7 1.4940(19) . ?
C7 C8 1.3859(18) . ?
C7 C16 1.4180(19) . ?
C8 C9 1.4310(19) . ?
C8 C28 1.5039(18) . ?
C9 C10 1.421(2) . ?
C9 C14 1.4253(19) . ?
C10 C11 1.375(2) . ?
C11 C12 1.414(2) . ?
C12 C13 1.360(2) . ?
C13 C14 1.418(2) . ?
C14 C15 1.420(2) . ?
C15 C16 1.368(2) . ?
N21 C22 1.3480(18) . ?
N21 C26 1.3534(18) . ?
C22 C23 1.381(2) . ?
C23 C24 1.376(2) . ?
C24 C25 1.383(2) . ?
C25 C26 1.397(2) . ?
C26 C27 1.495(2) . ?
C27 C28 1.388(2) . ?
C27 C36 1.421(2) . ?
C28 C29 1.4341(19) . ?
C29 C30 1.422(2) . ?
C29 C34 1.428(2) . ?
C30 C31 1.373(2) . ?
C31 C32 1.412(3) . ?
C32 C33 1.355(3) . ?
C33 C34 1.419(2) . ?
C34 C35 1.418(2) . ?
C35 C36 1.361(2) . ?
