#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:06:01 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178490 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/01/4060131.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_4060131
loop_
_publ_author_name
'Rainer Vollmerhaus'
'Robert Tomaszewski'
'Pengcheng Shao'
'Nicholas J. Taylor'
'Kevin J. Wiacek'
'Stewart P. Lewis'
'Abdulaziz Al-Humydi'
'Scott Collins'
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0492350
_journal_year                    2005
_chemical_formula_sum            'C80 H78 N4 P2 Zr'
_chemical_formula_weight         1248.62
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'Patterson and Fourier'
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 103.929(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.3463(16)
_cell_length_b                   10.4371(14)
_cell_length_c                   18.6531(19)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      14.54
_cell_measurement_theta_min      11.14
_cell_volume                     3277.7(6)
_diffrn_ambient_temperature      160(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       Omega
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5964
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        +/-2%
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  ?
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.265
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Face-indexed analytical'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Prism fragment'
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.36
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(14)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.165
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     787
_refine_ls_number_reflns         5964
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.165
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0261
_refine_ls_shift/su_max          0.744
_refine_ls_shift/su_mean         0.024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0633
_reflns_number_gt                5711
_reflns_number_total             5964
_reflns_threshold_expression     >2sigma(I)
_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.

'_exptl_absorpt_correction_type' value 'Integration' changed
to 'integration' 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_sg_symbol_H-M      Pn
_cod_database_code               4060131
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y, 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
Zr1 Zr 0.2500 0.55495(2) 0.2500 0.01843(7) Uani 1 1 d . . .
P1 P 0.14952(6) 0.40667(11) 0.32887(6) 0.0211(2) Uani 1 1 d . . .
P2 P 0.34853(7) 0.41067(11) 0.16704(6) 0.0215(2) Uani 1 1 d . . .
N1 N 0.2113(2) 0.5224(3) 0.35729(17) 0.0218(8) Uani 1 1 d . . .
N2 N 0.1498(2) 0.4158(3) 0.24230(17) 0.0232(8) Uani 1 1 d . . .
N3 N 0.2793(2) 0.5147(4) 0.14081(17) 0.0235(8) Uani 1 1 d . . .
N4 N 0.3514(2) 0.4164(3) 0.25458(18) 0.0228(8) Uani 1 1 d . . .
C1 C 0.0516(3) 0.4323(4) 0.3440(2) 0.0245(9) Uani 1 1 d . . .
C2 C 0.0247(2) 0.5563(4) 0.3457(2) 0.0321(8) Uani 1 1 d . . .
H2 H 0.0576 0.6247 0.3414 0.039 Uiso 1 1 calc R . .
C3 C -0.0522(2) 0.5789(4) 0.3539(2) 0.0399(10) Uani 1 1 d . . .
H3 H -0.0704 0.6625 0.3549 0.048 Uiso 1 1 calc R . .
C4 C -0.1008(2) 0.4775(4) 0.3604(2) 0.0392(9) Uani 1 1 d . . .
H4 H -0.1514 0.4932 0.3669 0.047 Uiso 1 1 calc R . .
C5 C -0.0757(2) 0.3552(4) 0.35753(19) 0.0370(8) Uani 1 1 d . . .
H5 H -0.1091 0.2876 0.3620 0.044 Uiso 1 1 calc R . .
C6 C -0.0003(2) 0.3301(3) 0.34785(18) 0.0306(7) Uani 1 1 d . . .
H6 H 0.0159 0.2460 0.3439 0.037 Uiso 1 1 calc R . .
C7 C 0.1854(2) 0.2545(4) 0.3719(2) 0.0255(10) Uani 1 1 d . . .
C8 C 0.1649(2) 0.2110(4) 0.4347(2) 0.0367(9) Uani 1 1 d . . .
H8 H 0.1293 0.2565 0.4551 0.044 Uiso 1 1 calc R . .
C9 C 0.1990(3) 0.0974(5) 0.4669(3) 0.0531(12) Uani 1 1 d . . .
H9 H 0.1847 0.0655 0.5085 0.064 Uiso 1 1 calc R . .
C10 C 0.2530(3) 0.0323(5) 0.4382(3) 0.0577(16) Uani 1 1 d . . .
H10 H 0.2745 -0.0441 0.4597 0.069 Uiso 1 1 calc R . .
C11 C 0.2756(3) 0.0801(5) 0.3770(3) 0.0423(12) Uani 1 1 d . . .
H11 H 0.3139 0.0377 0.3585 0.051 Uiso 1 1 calc R . .
C12 C 0.2415(2) 0.1893(4) 0.3442(2) 0.0301(9) Uani 1 1 d . . .
H12 H 0.2560 0.2206 0.3027 0.036 Uiso 1 1 calc R . .
C13 C 0.2373(3) 0.5533(4) 0.4338(2) 0.0254(10) Uani 1 1 d . . .
C14 C 0.2148(3) 0.6672(5) 0.4602(2) 0.0341(11) Uani 1 1 d . . .
H14 H 0.1817 0.7228 0.4279 0.041 Uiso 1 1 calc R . .
C15 C 0.2405(3) 0.7002(5) 0.5337(2) 0.0438(12) Uani 1 1 d . . .
H15 H 0.2240 0.7775 0.5498 0.053 Uiso 1 1 calc R . .
C16 C 0.2899(3) 0.6217(6) 0.5837(3) 0.0493(14) Uani 1 1 d . . .
C17 C 0.3124(3) 0.5067(6) 0.5580(3) 0.0468(13) Uani 1 1 d . . .
H17 H 0.3456 0.4517 0.5907 0.056 Uiso 1 1 calc R . .
C18 C 0.2863(3) 0.4715(5) 0.4841(2) 0.0356(11) Uani 1 1 d . . .
H18 H 0.3016 0.3931 0.4682 0.043 Uiso 1 1 calc R . .
C19 C 0.3214(4) 0.6602(7) 0.6650(3) 0.077(2) Uani 1 1 d . . .
H19X H 0.2795 0.6996 0.6827 0.115 Uiso 1 1 calc . . .
H19Y H 0.3644 0.7198 0.6691 0.115 Uiso 1 1 calc . . .
H19Z H 0.3399 0.5854 0.6939 0.115 Uiso 1 1 calc . . .
C20 C 0.0940(2) 0.3464(4) 0.1867(2) 0.0232(9) Uani 1 1 d . . .
C21 C 0.0717(3) 0.2223(4) 0.1965(2) 0.0303(10) Uani 1 1 d . . .
H21 H 0.0925 0.1818 0.2414 0.036 Uiso 1 1 calc R . .
C22 C 0.0188(3) 0.1558(4) 0.1408(2) 0.0313(10) Uani 1 1 d . . .
H22 H 0.0045 0.0722 0.1492 0.038 Uiso 1 1 calc R . .
C23 C -0.0129(3) 0.2135(5) 0.0727(2) 0.0345(11) Uani 1 1 d . . .
C24 C 0.0099(3) 0.3386(4) 0.0638(2) 0.0378(11) Uani 1 1 d . . .
H24 H -0.0104 0.3795 0.0190 0.045 Uiso 1 1 calc R . .
C25 C 0.0619(2) 0.4049(4) 0.1198(2) 0.0308(10) Uani 1 1 d . . .
H25 H 0.0752 0.4893 0.1121 0.037 Uiso 1 1 calc R . .
C26 C -0.0694(3) 0.1430(5) 0.0117(3) 0.0459(13) Uani 1 1 d . . .
H26X H -0.0883 0.0675 0.0314 0.069 Uiso 1 1 calc R . .
H26Y H -0.0425 0.1189 -0.0255 0.069 Uiso 1 1 calc R . .
H26Z H -0.1135 0.1975 -0.0096 0.069 Uiso 1 1 calc R . .
C27 C 0.4411(3) 0.4548(4) 0.1451(2) 0.0263(10) Uani 1 1 d . . .
C28 C 0.4483(2) 0.4543(3) 0.07151(19) 0.0323(8) Uani 1 1 d . . .
H28 H 0.4065 0.4256 0.0338 0.039 Uiso 1 1 calc R . .
C29 C 0.5178(2) 0.4965(4) 0.0556(2) 0.0403(9) Uani 1 1 d . . .
H29 H 0.5232 0.4955 0.0072 0.048 Uiso 1 1 calc R . .
C30 C 0.5788(3) 0.5399(5) 0.1113(3) 0.0508(11) Uani 1 1 d . . .
H30 H 0.6263 0.5651 0.1007 0.061 Uiso 1 1 calc R . .
C31 C 0.5704(3) 0.5466(5) 0.1823(3) 0.0582(13) Uani 1 1 d . . .
H31 H 0.6112 0.5802 0.2192 0.070 Uiso 1 1 calc R . .
C32 C 0.5014(3) 0.5035(4) 0.1993(2) 0.0446(10) Uani 1 1 d . . .
H32 H 0.4962 0.5076 0.2477 0.053 Uiso 1 1 calc R . .
C33 C 0.3202(2) 0.2571(4) 0.1258(2) 0.0259(9) Uani 1 1 d . . .
C34 C 0.3689(2) 0.1764(3) 0.0972(2) 0.0326(8) Uani 1 1 d . . .
H34 H 0.4195 0.2036 0.0955 0.039 Uiso 1 1 calc R . .
C35 C 0.3431(2) 0.0556(4) 0.0711(2) 0.0393(9) Uani 1 1 d . . .
H35 H 0.3760 0.0029 0.0514 0.047 Uiso 1 1 calc R . .
C36 C 0.2686(3) 0.0134(5) 0.0744(3) 0.0402(11) Uani 1 1 d . . .
H36 H 0.2517 -0.0680 0.0572 0.048 Uiso 1 1 calc R . .
C37 C 0.2199(3) 0.0898(5) 0.1025(3) 0.0452(12) Uani 1 1 d . . .
H37 H 0.1696 0.0613 0.1041 0.054 Uiso 1 1 calc R . .
C38 C 0.2457(3) 0.2115(4) 0.1289(2) 0.0399(11) Uani 1 1 d . . .
H38 H 0.2124 0.2630 0.1488 0.048 Uiso 1 1 calc R . .
C39 C 0.2580(3) 0.5598(4) 0.0660(2) 0.0242(10) Uani 1 1 d . . .
C40 C 0.2966(2) 0.6655(4) 0.0450(2) 0.0255(9) Uani 1 1 d . . .
H40 H 0.3369 0.7062 0.0794 0.031 Uiso 1 1 calc R . .
C41 C 0.2748(3) 0.7100(4) -0.0274(2) 0.0332(10) Uani 1 1 d . . .
H41 H 0.3013 0.7800 -0.0409 0.040 Uiso 1 1 calc R . .
C42 C 0.2138(3) 0.6517(5) -0.0805(2) 0.0336(10) Uani 1 1 d . . .
C43 C 0.1766(3) 0.5479(5) -0.0584(2) 0.0393(12) Uani 1 1 d . . .
H43 H 0.1358 0.5077 -0.0925 0.047 Uiso 1 1 calc R . .
C44 C 0.1980(3) 0.5014(5) 0.0133(2) 0.0345(10) Uani 1 1 d . . .
H44 H 0.1719 0.4304 0.0263 0.041 Uiso 1 1 calc R . .
C45 C 0.1895(3) 0.7032(5) -0.1579(2) 0.0535(14) Uani 1 1 d . . .
H45X H 0.2220 0.6654 -0.1872 0.080 Uiso 1 1 calc R . .
H45Y H 0.1962 0.7946 -0.1570 0.080 Uiso 1 1 calc R . .
H45Z H 0.1348 0.6826 -0.1789 0.080 Uiso 1 1 calc R . .
C46 C 0.4032(2) 0.3456(4) 0.3103(2) 0.0231(9) Uani 1 1 d . . .
C47 C 0.4392(3) 0.2305(5) 0.2985(2) 0.0358(11) Uani 1 1 d . . .
H47 H 0.4291 0.1960 0.2512 0.043 Uiso 1 1 calc R . .
C48 C 0.4894(3) 0.1675(5) 0.3559(3) 0.0386(11) Uani 1 1 d . . .
H48 H 0.5131 0.0917 0.3459 0.046 Uiso 1 1 calc R . .
C49 C 0.5063(3) 0.2112(4) 0.4272(2) 0.0325(11) Uani 1 1 d . . .
C50 C 0.4697(3) 0.3236(4) 0.4398(2) 0.0371(11) Uani 1 1 d . . .
H50 H 0.4792 0.3560 0.4876 0.045 Uiso 1 1 calc R . .
C51 C 0.4194(3) 0.3891(4) 0.3832(2) 0.0306(10) Uani 1 1 d . . .
H51 H 0.3956 0.4643 0.3938 0.037 Uiso 1 1 calc R . .
C52 C 0.5637(3) 0.1402(5) 0.4887(3) 0.0510(15) Uani 1 1 d . . .
H52X H 0.6152 0.1795 0.4975 0.076 Uiso 1 1 calc R . .
H52Y H 0.5674 0.0524 0.4746 0.076 Uiso 1 1 calc R . .
H52Z H 0.5448 0.1437 0.5330 0.076 Uiso 1 1 calc R . .
C53 C 0.1777(3) 0.7154(4) 0.1785(2) 0.0260(9) Uani 1 1 d . . .
H53X H 0.2142 0.7823 0.1719 0.031 Uiso 1 1 calc R . .
H53Y H 0.1539 0.6803 0.1301 0.031 Uiso 1 1 calc R . .
C54 C 0.1146(2) 0.7741(4) 0.2077(2) 0.0279(9) Uani 1 1 d . . .
C55 C 0.1321(3) 0.8700(4) 0.2624(2) 0.0371(10) Uani 1 1 d . . .
H55 H 0.1840 0.8989 0.2792 0.045 Uiso 1 1 calc R . .
C56 C 0.0721(3) 0.9218(4) 0.2916(2) 0.0435(10) Uani 1 1 d . . .
H56 H 0.0848 0.9828 0.3290 0.052 Uiso 1 1 calc R . .
C57 C -0.0058(3) 0.8836(4) 0.2659(2) 0.0430(11) Uani 1 1 d . . .
H57 H -0.0457 0.9195 0.2851 0.052 Uiso 1 1 calc R . .
C58 C -0.0238(3) 0.7920(5) 0.2116(3) 0.0502(11) Uani 1 1 d . . .
H58 H -0.0762 0.7663 0.1937 0.060 Uiso 1 1 calc R . .
C59 C 0.0349(3) 0.7379(4) 0.1833(2) 0.0392(10) Uani 1 1 d . . .
H59 H 0.0212 0.6755 0.1468 0.047 Uiso 1 1 calc R . .
C60 C 0.3286(2) 0.7040(4) 0.3257(2) 0.0255(9) Uani 1 1 d . . .
H60X H 0.2952 0.7773 0.3289 0.031 Uiso 1 1 calc R . .
H60Y H 0.3439 0.6669 0.3748 0.031 Uiso 1 1 calc R . .
C61 C 0.3998(3) 0.7521(4) 0.3084(2) 0.0305(10) Uani 1 1 d . . .
C62 C 0.3976(2) 0.8407(4) 0.2516(2) 0.0367(10) Uani 1 1 d . . .
H62 H 0.3487 0.8691 0.2237 0.044 Uiso 1 1 calc R . .
C63 C 0.4670(3) 0.8870(5) 0.2361(3) 0.0456(11) Uani 1 1 d . . .
H63 H 0.4637 0.9448 0.1975 0.055 Uiso 1 1 calc R . .
C64 C 0.5408(3) 0.8486(4) 0.2771(2) 0.0457(11) Uani 1 1 d . . .
H64 H 0.5869 0.8814 0.2669 0.055 Uiso 1 1 calc R . .
C65 C 0.5451(3) 0.7606(4) 0.3335(3) 0.0486(10) Uani 1 1 d . . .
H65 H 0.5942 0.7339 0.3616 0.058 Uiso 1 1 calc R . .
C66 C 0.4757(2) 0.7126(4) 0.3477(2) 0.0405(10) Uani 1 1 d . . .
H66 H 0.4796 0.6517 0.3848 0.049 Uiso 1 1 calc R . .
C67 C 0.5678(2) 1.0711(4) 0.0915(2) 0.0440(10) Uani 1 1 d . . .
C68 C 0.5527(3) 0.9394(4) 0.0861(2) 0.0530(12) Uani 1 1 d . . .
H68 H 0.5700 0.8881 0.1276 0.064 Uiso 1 1 calc R . .
C69 C 0.5127(3) 0.8832(4) 0.0202(3) 0.0498(12) Uani 1 1 d . . .
H69 H 0.5016 0.7959 0.0177 0.060 Uiso 1 1 calc R . .
C70 C 0.4899(3) 0.9587(4) -0.0406(3) 0.0537(11) Uani 1 1 d . . .
H70 H 0.4636 0.9218 -0.0852 0.064 Uiso 1 1 calc R . .
C71 C 0.5046(3) 1.0864(5) -0.0378(3) 0.0574(14) Uani 1 1 d . . .
H71 H 0.4880 1.1361 -0.0801 0.069 Uiso 1 1 calc R . .
C72 C 0.5436(3) 1.1420(4) 0.0270(2) 0.0509(11) Uani 1 1 d . . .
H72 H 0.5543 1.2294 0.0279 0.061 Uiso 1 1 calc R . .
C73 C 0.6048(3) 1.1360(6) 0.1633(3) 0.0736(16) Uani 1 1 d . . .
H73X H 0.6251 1.2182 0.1536 0.110 Uiso 1 1 calc R . .
H73Y H 0.6476 1.0842 0.1909 0.110 Uiso 1 1 calc R . .
H73Z H 0.5656 1.1471 0.1914 0.110 Uiso 1 1 calc R . .
C74 C 0.7790(4) 0.8945(12) 0.2310(5) 0.133(4) Uani 1 1 d . . .
C75 C 0.7596(5) 0.7644(9) 0.2413(9) 0.164(7) Uani 1 1 d . . .
H75 H 0.7522 0.7083 0.2015 0.197 Uiso 1 1 calc R . .
C76 C 0.7518(6) 0.7212(10) 0.3050(10) 0.200(9) Uani 1 1 d . . .
H76 H 0.7362 0.6369 0.3093 0.240 Uiso 1 1 calc R . .
C77 C 0.7669(4) 0.8008(10) 0.3661(8) 0.203(8) Uani 1 1 d . . .
H77 H 0.7671 0.7673 0.4123 0.243 Uiso 1 1 calc R . .
C78 C 0.7814(5) 0.9257(11) 0.3593(6) 0.144(4) Uani 1 1 d . . .
H78 H 0.7862 0.9808 0.3993 0.173 Uiso 1 1 calc R . .
C79 C 0.7893(4) 0.9731(8) 0.2887(6) 0.114(3) Uani 1 1 d . . .
H79 H 0.8017 1.0588 0.2835 0.137 Uiso 1 1 calc R . .
C80 C 0.7844(6) 0.9299(15) 0.1669(6) 0.217(8) Uani 1 1 d . . .
H80X H 0.7505 0.8774 0.1301 0.325 Uiso 1 1 calc . . .
H80Y H 0.8383 0.9210 0.1631 0.325 Uiso 1 1 calc . . .
H80Z H 0.7684 1.0178 0.1592 0.325 Uiso 1 1 calc . . .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
