#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:39:36 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179758 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/54/7005498.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_7005498
loop_
_publ_author_name
'Weng, Zhiqiang'
'Teo, Shihui'
'Andy Hor, T. S.'
_publ_section_title
;
 Chromium(III) catalysed ethylene tetramerization promoted by
 bis(phosphino)amines with an N-functionalized pendant.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3493
_journal_page_last               3498
_journal_paper_doi               10.1039/b702636f
_journal_year                    2007
_chemical_formula_sum            'C30 H32 Cl3 Cr N2 P2 S'
_chemical_formula_weight         672.93
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.248(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3331(13)
_cell_length_b                   16.3009(19)
_cell_length_c                   17.286(2)
_cell_measurement_reflns_used    618
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      16.79
_cell_measurement_theta_min      2.21
_cell_volume                     3151.9(6)
_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      223(2)
_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  0.1524
_diffrn_reflns_av_sigmaI/netI    0.1569
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18076
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.808
_exptl_absorpt_correction_T_max  0.9840
_exptl_absorpt_correction_T_min  0.9235
_exptl_absorpt_correction_type   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            'gray Blue'
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         5559
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.1918
_refine_ls_R_factor_gt           0.1172
_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)+(0.0468P)²+15.4173P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1964
_refine_ls_wR_factor_ref         0.2264
_reflns_number_gt                3140
_reflns_number_total             5559
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b702636f.txt
_cod_data_source_block           6150
_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        3151.8(6)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7005498
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
N3 N 0.604(4) 1.036(4) 0.884(3) 0.06(3) Uiso 0.386(11) 1 d PD A -2
C3N C 0.695(2) 1.0516(16) 0.9211(14) 0.041(7) Uiso 0.386(11) 1 d PD A -2
C4N C 0.804(2) 1.074(2) 0.9774(18) 0.068(10) Uiso 0.386(11) 1 d PD A -2
H4N1 H 0.8575 1.1057 0.9507 0.101 Uiso 0.386(11) 1 calc PR A -2
H4N2 H 0.8441 1.0243 0.9986 0.101 Uiso 0.386(11) 1 calc PR A -2
H4N3 H 0.7810 1.1061 1.0197 0.101 Uiso 0.386(11) 1 calc PR A -2
C2N C 0.1717(15) 0.9577(14) 0.9567(11) 0.064(6) Uani 0.614(11) 1 d PDU A -1
H2N1 H 0.1875 0.9877 1.0057 0.097 Uiso 0.614(11) 1 calc PR A -1
H2N2 H 0.1705 0.8994 0.9674 0.097 Uiso 0.614(11) 1 calc PR A -1
H2N3 H 0.0949 0.9743 0.9278 0.097 Uiso 0.614(11) 1 calc PR A -1
C1N C 0.2668(12) 0.9756(9) 0.9095(8) 0.029(4) Uani 0.614(11) 1 d PDU A -1
N2 N 0.341(2) 0.9922(14) 0.8723(11) 0.029(6) Uani 0.614(11) 1 d PDU A -1
Cl2 Cl 0.6093(7) 1.0235(8) 0.8975(7) 0.047(2) Uani 0.614(11) 1 d P A -1
Cl2A Cl 0.3513(11) 1.0130(8) 0.8953(7) 0.047(3) Uani 0.386(11) 1 d P A 2
Cr1 Cr 0.46030(14) 1.00817(9) 0.79634(9) 0.0309(4) Uani 1 1 d . . .
P1 P 0.2967(2) 0.94411(15) 0.70361(15) 0.0301(6) Uani 1 1 d . A .
Cl1 Cl 0.5900(2) 1.00543(16) 0.70731(14) 0.0419(7) Uani 1 1 d . A .
P2 P 0.4695(2) 0.85610(15) 0.79447(15) 0.0317(6) Uani 1 1 d . A .
Cl3 Cl 0.4011(3) 1.14059(16) 0.76539(17) 0.0544(8) Uani 1 1 d . A .
S1 S 0.3941(4) 0.6785(3) 0.4639(2) 0.0985(14) Uani 1 1 d . . .
C1B C 0.2636(8) 0.9643(5) 0.5987(6) 0.033(2) Uani 1 1 d . . .
N1 N 0.3569(7) 0.8491(4) 0.7177(4) 0.0323(19) Uani 1 1 d . . .
C2A C 0.0973(9) 1.0206(7) 0.7350(6) 0.049(3) Uani 1 1 d . A .
H2A H 0.1376 1.0675 0.7214 0.059 Uiso 1 1 calc R . .
C1C C 0.4309(9) 0.8026(6) 0.8795(6) 0.036(2) Uani 1 1 d . . .
C4B C 0.2202(10) 0.9915(7) 0.4373(6) 0.048(3) Uani 1 1 d . A .
H4B H 0.2076 0.9995 0.3827 0.058 Uiso 1 1 calc R . .
C3C C 0.4754(12) 0.7827(7) 1.0191(7) 0.065(4) Uani 1 1 d . . .
H3C H 0.5147 0.7992 1.0687 0.078 Uiso 1 1 calc R A .
C1D C 0.5902(8) 0.7951(6) 0.7675(6) 0.034(2) Uani 1 1 d . . .
C6C C 0.3551(10) 0.7368(6) 0.8758(6) 0.045(3) Uani 1 1 d . A .
H6C H 0.3124 0.7201 0.8271 0.054 Uiso 1 1 calc R . .
C1 C 0.3186(11) 0.7720(7) 0.6726(6) 0.051(3) Uani 1 1 d . A .
H1A H 0.2329 0.7640 0.6725 0.061 Uiso 1 1 calc R . .
H1B H 0.3605 0.7255 0.7006 0.061 Uiso 1 1 calc R . .
C1A C 0.1498(8) 0.9444(6) 0.7325(5) 0.032(2) Uani 1 1 d . . .
C2B C 0.1565(9) 0.9405(7) 0.5544(6) 0.050(3) Uani 1 1 d . A .
H2B H 0.0984 0.9144 0.5790 0.060 Uiso 1 1 calc R . .
C6B C 0.3481(9) 1.0040(6) 0.5610(5) 0.040(3) Uani 1 1 d . A .
H6B H 0.4209 1.0222 0.5897 0.049 Uiso 1 1 calc R . .
C2D C 0.6526(10) 0.7390(7) 0.8175(7) 0.055(3) Uani 1 1 d . A .
H2D H 0.6330 0.7326 0.8679 0.066 Uiso 1 1 calc R . .
C6D C 0.6221(10) 0.8049(6) 0.6930(7) 0.050(3) Uani 1 1 d . A .
H6D H 0.5827 0.8438 0.6578 0.060 Uiso 1 1 calc R . .
C6A C 0.0917(10) 0.8772(7) 0.7525(7) 0.058(3) Uani 1 1 d . A .
H6A H 0.1281 0.8254 0.7520 0.070 Uiso 1 1 calc R . .
C2C C 0.4916(10) 0.8276(7) 0.9528(6) 0.047(3) Uani 1 1 d . A .
H2C H 0.5423 0.8736 0.9572 0.056 Uiso 1 1 calc R . .
C5B C 0.3230(10) 1.0156(7) 0.4831(6) 0.050(3) Uani 1 1 d . . .
H5B H 0.3807 1.0422 0.4587 0.060 Uiso 1 1 calc R A .
C4C C 0.4032(12) 0.7151(7) 1.0126(7) 0.060(4) Uani 1 1 d . A .
H4C H 0.3971 0.6830 1.0570 0.072 Uiso 1 1 calc R . .
C3B C 0.1339(11) 0.9544(7) 0.4751(6) 0.054(3) Uani 1 1 d . . .
H3B H 0.0600 0.9389 0.4460 0.065 Uiso 1 1 calc R A .
C3A C -0.0161(10) 1.0285(8) 0.7577(7) 0.061(3) Uani 1 1 d . . .
H3A H -0.0519 1.0802 0.7599 0.073 Uiso 1 1 calc R A .
C5A C -0.0213(11) 0.8836(9) 0.7737(8) 0.077(4) Uani 1 1 d . . .
H5A H -0.0617 0.8363 0.7860 0.093 Uiso 1 1 calc R A .
C3D C 0.7422(11) 0.6922(7) 0.7964(8) 0.059(3) Uani 1 1 d . . .
H3D H 0.7839 0.6547 0.8321 0.071 Uiso 1 1 calc R A .
C5D C 0.7114(10) 0.7571(8) 0.6719(8) 0.065(4) Uani 1 1 d . . .
H5D H 0.7324 0.7632 0.6217 0.078 Uiso 1 1 calc R A .
C5C C 0.3412(11) 0.6950(8) 0.9429(8) 0.065(4) Uani 1 1 d . . .
H5C H 0.2868 0.6511 0.9395 0.077 Uiso 1 1 calc R A .
C4D C 0.7708(10) 0.7002(8) 0.7230(9) 0.069(4) Uani 1 1 d . A .
H4D H 0.8307 0.6671 0.7074 0.083 Uiso 1 1 calc R . .
C4A C -0.0730(10) 0.9583(10) 0.7765(6) 0.063(4) Uani 1 1 d . A .
H4A H -0.1489 0.9623 0.7915 0.075 Uiso 1 1 calc R . .
C2 C 0.3411(13) 0.7699(7) 0.5884(7) 0.070(4) Uani 1 1 d . . .
H2E H 0.2686 0.7879 0.5539 0.084 Uiso 1 1 calc R A .
H2F H 0.4050 0.8089 0.5826 0.084 Uiso 1 1 calc R . .
C4 C 0.4984(15) 0.7602(11) 0.4541(9) 0.128(7) Uani 1 1 d . . .
H4E H 0.4696 0.8109 0.4738 0.192 Uiso 1 1 calc R . .
H4F H 0.5055 0.7668 0.3993 0.192 Uiso 1 1 calc R . .
H4G H 0.5759 0.7467 0.4839 0.192 Uiso 1 1 calc R . .
C3 C 0.3755(16) 0.6869(9) 0.5631(7) 0.099(5) Uani 1 1 d . A .
H3E H 0.3140 0.6477 0.5728 0.119 Uiso 1 1 calc R . .
H3F H 0.4505 0.6708 0.5960 0.119 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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Cr Cr 0.3209 0.6236 '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
C3N N3 Cr1 167(6) . . ?
N3 C3N C4N 172(5) . . ?
N2 C1N C2N 178(2) . . ?
C1N N2 Cr1 171.8(17) . . ?
N2 Cr1 N3 94.7(19) . . ?
N2 Cr1 Cl2 90.4(7) . . ?
N3 Cr1 Cl2 7(2) . . ?
N2 Cr1 Cl2A 12.6(6) . . ?
N3 Cr1 Cl2A 84.4(19) . . ?
Cl2 Cr1 Cl2A 80.9(4) . . ?
N2 Cr1 Cl1 171.4(6) . . ?
N3 Cr1 Cl1 88.9(19) . . ?
Cl2 Cr1 Cl1 92.4(3) . . ?
Cl2A Cr1 Cl1 173.3(3) . . ?
N2 Cr1 Cl3 94.0(7) . . ?
N3 Cr1 Cl3 97.4(19) . . ?
Cl2 Cr1 Cl3 103.5(4) . . ?
Cl2A Cr1 Cl3 88.2(4) . . ?
Cl1 Cr1 Cl3 93.26(12) . . ?
N2 Cr1 P1 81.8(6) . . ?
N3 Cr1 P1 167.4(19) . . ?
Cl2 Cr1 P1 160.6(4) . . ?
Cl2A Cr1 P1 93.5(3) . . ?
Cl1 Cr1 P1 92.94(10) . . ?
Cl3 Cr1 P1 94.88(10) . . ?
N2 Cr1 P2 85.1(6) . . ?
N3 Cr1 P2 101.4(19) . . ?
Cl2 Cr1 P2 95.3(4) . . ?
Cl2A Cr1 P2 94.2(4) . . ?
Cl1 Cr1 P2 86.50(10) . . ?
Cl3 Cr1 P2 161.19(12) . . ?
P1 Cr1 P2 66.38(9) . . ?
N1 P1 C1A 109.2(4) . . ?
N1 P1 C1B 108.8(4) . . ?
C1A P1 C1B 102.8(4) . . ?
N1 P1 Cr1 92.9(3) . . ?
C1A P1 Cr1 116.5(3) . . ?
C1B P1 Cr1 125.5(3) . . ?
N1 P2 C1D 105.5(4) . . ?
N1 P2 C1C 110.6(4) . . ?
C1D P2 C1C 103.5(4) . . ?
N1 P2 Cr1 92.8(3) . . ?
C1D P2 Cr1 125.9(3) . . ?
C1C P2 Cr1 116.8(3) . . ?
C3 S1 C4 102.5(7) . . ?
C2B C1B C6B 118.5(9) . . ?
C2B C1B P1 121.5(8) . . ?
C6B C1B P1 120.0(7) . . ?
C1 N1 P2 125.5(7) . . ?
C1 N1 P1 127.8(7) . . ?
P2 N1 P1 106.7(4) . . ?
C1A C2A C3A 120.5(10) . . ?
C6C C1C C2C 118.9(10) . . ?
C6C C1C P2 124.5(8) . . ?
C2C C1C P2 116.3(8) . . ?
C5B C4B C3B 116.8(10) . . ?
C4C C3C C2C 120.7(12) . . ?
C2D C1D C6D 118.1(10) . . ?
C2D C1D P2 122.5(8) . . ?
C6D C1D P2 119.4(8) . . ?
C1C C6C C5C 120.3(11) . . ?
N1 C1 C2 115.8(9) . . ?
C6A C1A C2A 119.5(10) . . ?
C6A C1A P1 125.1(8) . . ?
C2A C1A P1 115.4(7) . . ?
C3B C2B C1B 120.8(10) . . ?
C5B C6B C1B 118.7(10) . . ?
C3D C2D C1D 122.3(12) . . ?
C5D C6D C1D 119.4(11) . . ?
C1A C6A C5A 120.8(12) . . ?
C3C C2C C1C 118.6(11) . . ?
C6B C5B C4B 124.6(11) . . ?
C5C C4C C3C 119.6(12) . . ?
C2B C3B C4B 120.4(11) . . ?
C4A C3A C2A 118.2(11) . . ?
C4A C5A C6A 119.9(12) . . ?
C4D C3D C2D 119.5(12) . . ?
C6D C5D C4D 121.0(12) . . ?
C4C C5C C6C 121.6(12) . . ?
C3D C4D C5D 119.7(11) . . ?
C5A C4A C3A 121.0(11) . . ?
C3 C2 C1 113.2(10) . . ?
C2 C3 S1 115.6(10) . . ?
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
N3 C3N 1.15(2) . ?
N3 Cr1 2.09(3) . ?
C3N C4N 1.485(19) . ?
C2N C1N 1.480(15) . ?
C1N N2 1.168(17) . ?
N2 Cr1 2.049(18) . ?
Cl2 Cr1 2.242(7) . ?
Cl2A Cr1 2.267(11) . ?
Cr1 Cl1 2.293(3) . ?
Cr1 Cl3 2.298(3) . ?
Cr1 P1 2.478(3) . ?
Cr1 P2 2.482(3) . ?
P1 N1 1.694(8) . ?
P1 C1A 1.814(10) . ?
P1 C1B 1.822(10) . ?
P2 N1 1.690(8) . ?
P2 C1D 1.812(10) . ?
P2 C1C 1.822(10) . ?
S1 C3 1.765(13) . ?
S1 C4 1.806(17) . ?
C1B C2B 1.382(13) . ?
C1B C6B 1.400(13) . ?
N1 C1 1.506(12) . ?
C2A C1A 1.381(13) . ?
C2A C3A 1.408(14) . ?
C1C C6C 1.369(13) . ?
C1C C2C 1.401(14) . ?
C4B C5B 1.357(14) . ?
C4B C3B 1.398(15) . ?
C3C C4C 1.367(16) . ?
C3C C2C 1.397(14) . ?
C1D C2D 1.373(13) . ?
C1D C6D 1.402(14) . ?
C6C C5C 1.376(14) . ?
C1 C2 1.517(14) . ?
C1A C6A 1.351(14) . ?
C2B C3B 1.373(13) . ?
C6B C5B 1.344(12) . ?
C2D C3D 1.366(15) . ?
C6D C5D 1.372(14) . ?
C6A C5A 1.392(15) . ?
C4C C5C 1.335(16) . ?
C3A C4A 1.377(16) . ?
C5A C4A 1.355(17) . ?
C3D C4D 1.365(16) . ?
C5D C4D 1.379(16) . ?
C2 C3 1.493(16) . ?
