#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:41:02 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180049 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/43/7034300.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_7034300
loop_
_publ_author_name
'Wilson, Gleason L. O.'
'Abraha, Medhanei'
'Krause, Jeanette A.'
'Guan, Hairong'
_publ_section_title
;
 Reactions of phenylacetylene with nickel POCOP-pincer hydride complexes
 resulting in different outcomes from their palladium analogues.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12128
_journal_page_last               12136
_journal_paper_doi               10.1039/c5dt00161g
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C26 H38 Ni O2 P2'
_chemical_formula_sum            'C26 H38 Ni O2 P2'
_chemical_formula_weight         503.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 101.328(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.8641(3)
_cell_length_b                   14.1716(5)
_cell_length_c                   11.9392(4)
_cell_measurement_reflns_used    2422
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.97
_cell_measurement_theta_min      3.78
_cell_volume                     1304.67(8)
_computing_cell_refinement       'Bruker SAINT v7.66A'
_computing_data_collection       'Bruker SMART v5.634'
_computing_data_reduction        'Bruker SAINT v7.66A'
_computing_molecular_graphics    'Bruker SHELXTL v6.14'
_computing_publication_material  'Bruker SHELXTL v6.14'
_computing_structure_refinement  'Bruker SHELXTL v6.14'
_computing_structure_solution    'Bruker SHELXTL v6.14'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART6000 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11066
_diffrn_reflns_theta_full        67.67
_diffrn_reflns_theta_max         67.67
_diffrn_reflns_theta_min         3.78
_exptl_absorpt_coefficient_mu    2.375
_exptl_absorpt_correction_T_max  0.9766
_exptl_absorpt_correction_T_min  0.4656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2008/1 (Sheldrick)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0463
_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)+(0.0666P)²+0.0216P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1211
_reflns_number_gt                1830
_reflns_number_total             2434
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c5dt00161g3.cif
_cod_data_source_block           6a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 

 Adding full bibliography for 7034299--7034302.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_database_code               7034300
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
Ni Ni 0.25817(9) 0.7500 0.74979(6) 0.0267(2) Uani 1 2 d S
P1 P 0.28221(10) 0.89870(5) 0.73437(6) 0.0284(2) Uani 1 1 d .
O1 O 0.3701(3) 0.91797(14) 0.62044(17) 0.0369(5) Uani 1 1 d .
C1 C 0.3685(5) 0.7500 0.6215(3) 0.0283(9) Uani 1 2 d S
C2 C 0.4176(4) 0.8333(2) 0.5744(2) 0.0337(7) Uani 1 1 d .
C3 C 0.5082(4) 0.8359(3) 0.4859(3) 0.0392(8) Uani 1 1 d .
H3 H 0.5391 0.8941 0.4558 0.047 Uiso 1 1 calc R
C4 C 0.5522(6) 0.7500 0.4429(4) 0.0461(13) Uani 1 2 d S
H4 H 0.6143 0.7500 0.3822 0.055 Uiso 1 2 calc SR
C7 C 0.0898(4) 0.9738(2) 0.7030(3) 0.0390(8) Uani 1 1 d .
H7 H 0.1225 1.0343 0.6696 0.047 Uiso 1 1 calc R
C8 C -0.0481(5) 0.9251(3) 0.6140(3) 0.0575(11) Uani 1 1 d .
H8A H -0.1437 0.9690 0.5874 0.086 Uiso 1 1 calc R
H8B H -0.0921 0.8696 0.6482 0.086 Uiso 1 1 calc R
H8C H 0.0030 0.9053 0.5492 0.086 Uiso 1 1 calc R
C9 C 0.0223(4) 0.9969(2) 0.8115(3) 0.0473(9) Uani 1 1 d .
H9A H -0.0902 1.0286 0.7910 0.071 Uiso 1 1 calc R
H9B H 0.1049 1.0385 0.8604 0.071 Uiso 1 1 calc R
H9C H 0.0090 0.9384 0.8527 0.071 Uiso 1 1 calc R
C10 C 0.4386(4) 0.9567(2) 0.8471(3) 0.0306(7) Uani 1 1 d .
H10 H 0.3845 0.9616 0.9160 0.037 Uiso 1 1 calc R
C11 C 0.5988(4) 0.8947(2) 0.8784(3) 0.0389(8) Uani 1 1 d .
H11A H 0.6847 0.9262 0.9370 0.058 Uiso 1 1 calc R
H11B H 0.6484 0.8837 0.8103 0.058 Uiso 1 1 calc R
H11C H 0.5665 0.8341 0.9079 0.058 Uiso 1 1 calc R
C12 C 0.4858(4) 1.0569(2) 0.8151(3) 0.0402(8) Uani 1 1 d .
H12A H 0.5679 1.0847 0.8790 0.060 Uiso 1 1 calc R
H12B H 0.3807 1.0956 0.7984 0.060 Uiso 1 1 calc R
H12C H 0.5391 1.0542 0.7475 0.060 Uiso 1 1 calc R
C27 C 0.1484(6) 0.7500 0.8803(4) 0.0302(9) Uani 1 2 d S
H27 H 0.0253 0.7500 0.8602 0.036 Uiso 1 2 calc SR
C28 C 0.2055(6) 0.7500 0.9880(4) 0.0301(10) Uani 1 2 d S
H28 H 0.3283 0.7500 1.0099 0.036 Uiso 1 2 calc SR
C29 C 0.1119(5) 0.7500 1.0855(4) 0.0282(9) Uani 1 2 d S
C30 C -0.0696(5) 0.7500 1.0673(4) 0.0327(10) Uani 1 2 d S
H30 H -0.1352 0.7500 0.9914 0.039 Uiso 1 2 calc SR
C31 C -0.1548(6) 0.7500 1.1585(4) 0.0374(11) Uani 1 2 d S
H31 H -0.2780 0.7500 1.1444 0.045 Uiso 1 2 calc SR
C32 C -0.0617(6) 0.7500 1.2706(4) 0.0389(11) Uani 1 2 d S
H32 H -0.1205 0.7500 1.3329 0.047 Uiso 1 2 calc SR
C33 C 0.1170(6) 0.7500 1.2897(4) 0.0336(10) Uani 1 2 d S
H33 H 0.1818 0.7500 1.3657 0.040 Uiso 1 2 calc SR
C34 C 0.2030(5) 0.7500 1.1984(4) 0.0295(9) Uani 1 2 d S
H34 H 0.3261 0.7500 1.2131 0.035 Uiso 1 2 calc SR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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
C1 Ni C27 179.55(18) . .
C1 Ni P1 82.41(3) . 4_575
C27 Ni P1 97.57(3) . 4_575
C1 Ni P1 82.41(3) . .
C27 Ni P1 97.57(3) . .
P1 Ni P1 164.40(5) 4_575 .
O1 P1 C7 101.35(14) . .
O1 P1 C10 101.56(12) . .
C7 P1 C10 107.39(15) . .
O1 P1 Ni 106.95(8) . .
C7 P1 Ni 120.71(11) . .
C10 P1 Ni 116.08(10) . .
C2 O1 P1 111.44(18) . .
C2 C1 C2 115.7(4) 4_575 .
C2 C1 Ni 122.06(19) 4_575 .
C2 C1 Ni 122.06(19) . .
C3 C2 C1 123.7(3) . .
C3 C2 O1 119.5(3) . .
C1 C2 O1 116.8(3) . .
C2 C3 C4 117.4(3) . .
C3 C4 C3 122.1(4) . 4_575
C8 C7 C9 111.7(3) . .
C8 C7 P1 109.0(2) . .
C9 C7 P1 111.2(2) . .
C11 C10 C12 111.5(3) . .
C11 C10 P1 109.0(2) . .
C12 C10 P1 113.1(2) . .
C28 C27 Ni 133.7(4) . .
C27 C28 C29 131.0(4) . .
C34 C29 C30 117.6(4) . .
C34 C29 C28 121.0(4) . .
C30 C29 C28 121.5(4) . .
C31 C30 C29 120.9(4) . .
C30 C31 C32 120.7(4) . .
C33 C32 C31 119.0(4) . .
C32 C33 C34 120.5(4) . .
C33 C34 C29 121.4(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni C1 1.903(4) .
Ni C27 1.924(4) .
Ni P1 2.1270(8) 4_575
Ni P1 2.1270(8) .
P1 O1 1.665(2) .
P1 C7 1.827(3) .
P1 C10 1.830(3) .
O1 C2 1.401(4) .
C1 C2 1.394(4) 4_575
C1 C2 1.394(4) .
C2 C3 1.387(4) .
C3 C4 1.391(4) .
C4 C3 1.391(4) 4_575
C7 C8 1.526(5) .
C7 C9 1.529(5) .
C10 C11 1.522(4) .
C10 C12 1.535(4) .
C27 C28 1.276(6) .
C28 C29 1.494(5) .
C29 C34 1.397(6) .
C29 C30 1.401(6) .
C30 C31 1.386(6) .
C31 C32 1.394(6) .
C32 C33 1.379(6) .
C33 C34 1.391(5) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C1 Ni P1 O1 2.56(15) . .
C27 Ni P1 O1 -177.89(16) . .
P1 Ni P1 O1 16.1(2) 4_575 .
C1 Ni P1 C7 117.42(18) . .
C27 Ni P1 C7 -63.03(19) . .
P1 Ni P1 C7 130.9(2) 4_575 .
C1 Ni P1 C10 -109.92(16) . .
C27 Ni P1 C10 69.63(17) . .
P1 Ni P1 C10 -96.4(2) 4_575 .
C7 P1 O1 C2 -132.8(2) . .
C10 P1 O1 C2 116.6(2) . .
Ni P1 O1 C2 -5.5(2) . .
C27 Ni C1 C2 87.4(4) . 4_575
P1 Ni C1 C2 -0.8(3) 4_575 4_575
P1 Ni C1 C2 175.6(3) . 4_575
C27 Ni C1 C2 -87.4(4) . .
P1 Ni C1 C2 -175.6(3) 4_575 .
P1 Ni C1 C2 0.8(3) . .
C2 C1 C2 C3 0.5(6) 4_575 .
Ni C1 C2 C3 175.6(3) . .
C2 C1 C2 O1 -179.9(2) 4_575 .
Ni C1 C2 O1 -4.7(4) . .
P1 O1 C2 C3 -173.7(2) . .
P1 O1 C2 C1 6.6(4) . .
C1 C2 C3 C4 -0.2(5) . .
O1 C2 C3 C4 -179.9(3) . .
C2 C3 C4 C3 0.0(6) . 4_575
O1 P1 C7 C8 77.1(3) . .
C10 P1 C7 C8 -176.8(2) . .
Ni P1 C7 C8 -40.6(3) . .
O1 P1 C7 C9 -159.3(2) . .
C10 P1 C7 C9 -53.2(3) . .
Ni P1 C7 C9 83.0(2) . .
O1 P1 C10 C11 -75.8(2) . .
C7 P1 C10 C11 178.2(2) . .
Ni P1 C10 C11 39.7(2) . .
O1 P1 C10 C12 48.8(2) . .
C7 P1 C10 C12 -57.2(3) . .
Ni P1 C10 C12 164.33(19) . .
C1 Ni C27 C28 0.00(14) . .
P1 Ni C27 C28 88.12(4) 4_575 .
P1 Ni C27 C28 -88.12(4) . .
Ni C27 C28 C29 180.000(2) . .
C27 C28 C29 C34 180.000(3) . .
C27 C28 C29 C30 0.000(4) . .
C34 C29 C30 C31 0.000(3) . .
C28 C29 C30 C31 180.000(3) . .
C29 C30 C31 C32 0.000(3) . .
C30 C31 C32 C33 0.000(3) . .
C31 C32 C33 C34 0.000(3) . .
C32 C33 C34 C29 0.000(3) . .
C30 C29 C34 C33 0.000(3) . .
C28 C29 C34 C33 180.000(3) . .
