#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (Sun 14 de Feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/22/7022251.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_7022251
loop_
_publ_author_name
'Sen, Tamal K.'
'Mukherjee, Arup'
'Modak, Arghya'
'Mandal, Swadhin K.'
'Koley, Debasis'
_publ_section_title
;
 Substitution effect on phenalenyl backbone in the rate of organozinc
 catalyzed ROP of cyclic esters.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1893
_journal_page_last               1904
_journal_paper_doi               10.1039/c2dt32152a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C42 H46 N2 O2 Zn2'
_chemical_formula_sum            'C42 H46 N2 O2 Zn2'
_chemical_formula_weight         741.59
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.236(3)
_cell_angle_beta                 102.958(3)
_cell_angle_gamma                95.965(3)
_cell_formula_units_Z            1
_cell_length_a                   9.0529(16)
_cell_length_b                   9.7356(17)
_cell_length_c                   10.5930(18)
_cell_measurement_reflns_used    9193
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.35
_cell_volume                     848.7(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0163
_diffrn_reflns_av_sigmaI/netI    0.0149
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13708
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    1.454
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; BRUKER, 2008'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.550
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3719
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0814P)²+1.6841P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1275
_reflns_number_gt                3463
_reflns_number_total             3719
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32152a.txt
_cod_data_source_block           complex3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7022251
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Zn1 Zn 0.47294(3) 0.14900(3) 0.09218(3) 0.01800(13) Uani 1 1 d .
O1 O 0.4267(2) -0.0600(2) 0.0798(2) 0.0195(4) Uani 1 1 d .
N1 N 0.6603(3) 0.1886(2) 0.2521(2) 0.0171(4) Uani 1 1 d .
C1 C 0.4605(3) -0.1036(3) 0.1870(3) 0.0186(5) Uani 1 1 d .
C9A C 0.5858(3) -0.0323(3) 0.3062(3) 0.0179(5) Uani 1 1 d .
C9B C 0.6126(3) -0.1017(3) 0.4094(3) 0.0163(5) Uani 1 1 d .
C6A C 0.7433(3) -0.0429(3) 0.5272(3) 0.0215(6) Uani 1 1 d .
C7 C 0.8516(4) 0.0796(3) 0.5365(3) 0.0258(6) Uani 1 1 d .
H7 H 0.9408 0.1135 0.6096 0.031 Uiso 1 1 calc R
C8 C 0.8294(3) 0.1474(3) 0.4440(3) 0.0243(6) Uani 1 1 d .
H8 H 0.9054 0.2247 0.4535 0.029 Uiso 1 1 calc R
C9 C 0.6907(3) 0.1054(3) 0.3285(3) 0.0174(5) Uani 1 1 d .
C10 C 0.7712(3) 0.3256(3) 0.2835(3) 0.0188(5) Uani 1 1 d .
H10 H 0.8155 0.3683 0.3838 0.023 Uiso 1 1 calc R
C15 C 0.6909(3) 0.4383(3) 0.2352(3) 0.0219(6) Uani 1 1 d .
H15A H 0.6434 0.3967 0.1364 0.026 Uiso 1 1 calc R
H15B H 0.6103 0.4615 0.2808 0.026 Uiso 1 1 calc R
C14 C 0.8071(4) 0.5787(3) 0.2687(3) 0.0255(6) Uani 1 1 d .
H14A H 0.7548 0.6482 0.2361 0.031 Uiso 1 1 calc R
H14B H 0.8494 0.6234 0.3680 0.031 Uiso 1 1 calc R
C13 C 0.9372(4) 0.5470(3) 0.2019(3) 0.0280(6) Uani 1 1 d .
H13A H 1.0119 0.6372 0.2293 0.034 Uiso 1 1 calc R
H13B H 0.8963 0.5122 0.1023 0.034 Uiso 1 1 calc R
C12 C 1.0170(4) 0.4312(3) 0.2443(4) 0.0289(7) Uani 1 1 d .
H12A H 1.0933 0.4068 0.1938 0.035 Uiso 1 1 calc R
H12B H 1.0704 0.4718 0.3420 0.035 Uiso 1 1 calc R
C11 C 0.9029(3) 0.2917(3) 0.2161(3) 0.0228(6) Uani 1 1 d .
H11A H 0.9566 0.2248 0.2518 0.027 Uiso 1 1 calc R
H11B H 0.8602 0.2434 0.1172 0.027 Uiso 1 1 calc R
C6 C 0.7675(4) -0.1102(4) 0.6275(3) 0.0299(7) Uani 1 1 d .
H6 H 0.8528 -0.0712 0.7042 0.036 Uiso 1 1 calc R
C5 C 0.6653(4) -0.2346(4) 0.6136(3) 0.0327(7) Uani 1 1 d .
H5 H 0.6819 -0.2777 0.6812 0.039 Uiso 1 1 calc R
C4 C 0.5410(4) -0.2929(4) 0.5007(4) 0.0293(7) Uani 1 1 d .
H4 H 0.4736 -0.3764 0.4918 0.035 Uiso 1 1 calc R
C4A C 0.5127(4) -0.2292(3) 0.3978(3) 0.0220(6) Uani 1 1 d .
C3 C 0.3848(4) -0.2940(3) 0.2770(3) 0.0250(6) Uani 1 1 d .
H3 H 0.3169 -0.3775 0.2671 0.030 Uiso 1 1 calc R
C2 C 0.3632(4) -0.2329(3) 0.1772(3) 0.0241(6) Uani 1 1 d .
H2 H 0.2809 -0.2776 0.0987 0.029 Uiso 1 1 calc R
C16 C 0.3111(3) 0.2531(3) 0.0295(3) 0.0243(6) Uani 1 1 d .
H16A H 0.3030 0.3325 0.1088 0.029 Uiso 1 1 calc R
H16B H 0.3423 0.2968 -0.0333 0.029 Uiso 1 1 calc R
C17 C 0.1531(4) 0.1548(4) -0.0425(4) 0.0404(8) Uani 1 1 d .
H17A H 0.1582 0.0797 -0.1247 0.061 Uiso 1 1 calc R
H17B H 0.0795 0.2129 -0.0666 0.061 Uiso 1 1 calc R
H17C H 0.1218 0.1097 0.0184 0.061 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'
O O 0.0106 0.0060 '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
C16 Zn1 O1 122.50(11) . .
C16 Zn1 N1 138.56(11) . .
O1 Zn1 N1 90.54(9) . .
C16 Zn1 O1 107.35(11) . 2_655
O1 Zn1 O1 84.25(8) . 2_655
N1 Zn1 O1 99.59(8) . 2_655
C16 Zn1 Zn1 123.71(9) . 2_655
O1 Zn1 Zn1 44.63(6) . 2_655
N1 Zn1 Zn1 97.10(7) . 2_655
O1 Zn1 Zn1 39.62(5) 2_655 2_655
C1 O1 Zn1 123.66(17) . .
C1 O1 Zn1 118.89(17) . 2_655
Zn1 O1 Zn1 95.75(8) . 2_655
C9 N1 C10 118.9(2) . .
C9 N1 Zn1 126.32(19) . .
C10 N1 Zn1 114.77(17) . .
O1 C1 C9A 124.5(2) . .
O1 C1 C2 115.8(2) . .
C9A C1 C2 119.7(3) . .
C1 C9A C9B 117.1(2) . .
C1 C9A C9 123.9(2) . .
C9B C9A C9 119.0(2) . .
C4A C9B C6A 117.6(3) . .
C4A C9B C9A 121.9(3) . .
C6A C9B C9A 120.4(3) . .
C6 C6A C7 121.2(3) . .
C6 C6A C9B 120.0(3) . .
C7 C6A C9B 118.7(3) . .
C8 C7 C6A 122.3(3) . .
C8 C7 H7 118.9 . .
C6A C7 H7 118.9 . .
C7 C8 C9 122.8(3) . .
C7 C8 H8 118.6 . .
C9 C8 H8 118.6 . .
N1 C9 C8 121.3(3) . .
N1 C9 C9A 122.8(2) . .
C8 C9 C9A 115.9(2) . .
N1 C10 C15 111.2(2) . .
N1 C10 C11 110.4(2) . .
C15 C10 C11 110.2(2) . .
N1 C10 H10 108.3 . .
C15 C10 H10 108.3 . .
C11 C10 H10 108.3 . .
C14 C15 C10 110.4(2) . .
C14 C15 H15A 109.6 . .
C10 C15 H15A 109.6 . .
C14 C15 H15B 109.6 . .
C10 C15 H15B 109.6 . .
H15A C15 H15B 108.1 . .
C13 C14 C15 111.4(2) . .
C13 C14 H14A 109.4 . .
C15 C14 H14A 109.4 . .
C13 C14 H14B 109.4 . .
C15 C14 H14B 109.4 . .
H14A C14 H14B 108.0 . .
C14 C13 C12 111.1(3) . .
C14 C13 H13A 109.4 . .
C12 C13 H13A 109.4 . .
C14 C13 H13B 109.4 . .
C12 C13 H13B 109.4 . .
H13A C13 H13B 108.0 . .
C11 C12 C13 112.0(3) . .
C11 C12 H12A 109.2 . .
C13 C12 H12A 109.2 . .
C11 C12 H12B 109.2 . .
C13 C12 H12B 109.2 . .
H12A C12 H12B 107.9 . .
C12 C11 C10 111.5(2) . .
C12 C11 H11A 109.3 . .
C10 C11 H11A 109.3 . .
C12 C11 H11B 109.3 . .
C10 C11 H11B 109.3 . .
H11A C11 H11B 108.0 . .
C5 C6 C6A 120.8(3) . .
C5 C6 H6 119.6 . .
C6A C6 H6 119.6 . .
C4 C5 C6 119.8(3) . .
C4 C5 H5 120.1 . .
C6 C5 H5 120.1 . .
C5 C4 C4A 121.2(3) . .
C5 C4 H4 119.4 . .
C4A C4 H4 119.4 . .
C4 C4A C9B 120.5(3) . .
C4 C4A C3 121.0(3) . .
C9B C4A C3 118.5(3) . .
C2 C3 C4A 119.7(3) . .
C2 C3 H3 120.1 . .
C4A C3 H3 120.1 . .
C3 C2 C1 123.0(3) . .
C3 C2 H2 118.5 . .
C1 C2 H2 118.5 . .
C17 C16 Zn1 113.9(2) . .
C17 C16 H16A 108.8 . .
Zn1 C16 H16A 108.8 . .
C17 C16 H16B 108.8 . .
Zn1 C16 H16B 108.8 . .
H16A C16 H16B 107.7 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 C16 1.977(3) .
Zn1 O1 1.991(2) .
Zn1 N1 2.016(2) .
Zn1 O1 2.193(2) 2_655
Zn1 Zn1 3.1064(7) 2_655
O1 C1 1.318(3) .
O1 Zn1 2.193(2) 2_655
N1 C9 1.320(4) .
N1 C10 1.480(3) .
C1 C9A 1.417(4) .
C1 C2 1.420(4) .
C9A C9B 1.445(4) .
C9A C9 1.481(4) .
C9B C4A 1.413(4) .
C9B C6A 1.427(4) .
C6A C6 1.402(4) .
C6A C7 1.426(4) .
C7 C8 1.334(4) .
C7 H7 0.9300 .
C8 C9 1.460(4) .
C8 H8 0.9300 .
C10 C15 1.531(4) .
C10 C11 1.535(4) .
C10 H10 0.9800 .
C15 C14 1.527(4) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C14 C13 1.515(4) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C13 C12 1.529(5) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C12 C11 1.522(4) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C6 C5 1.392(5) .
C6 H6 0.9300 .
C5 C4 1.363(5) .
C5 H5 0.9300 .
C4 C4A 1.404(4) .
C4 H4 0.9300 .
C4A C3 1.434(5) .
C3 C2 1.354(4) .
C3 H3 0.9300 .
C2 H2 0.9300 .
C16 C17 1.521(5) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
