#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/11/2001141.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001141
loop_
_publ_author_name
'Jasinski, J. P.'
'Pozdniakov, R. Y.'
'Wong, E. H.'
_publ_contact_author
;
  Dr. Jerry P. Jasinski
  Chemistry Department
  Keene State College
  229 Main St.
  Keene, New Hampshire 03431  USA
;
_publ_section_title
;
 Structure of a dichromium octacarbonyl complex of
 cyclotetrakis[bis(diisopropylamino)phosphoxane]
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2081
_journal_page_last               2083
_journal_paper_doi               10.1107/S0108270193004111
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C32 H56 Cr2 N4 O12 P4'
_chemical_formula_weight         916.4
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                114.099(9)
_cell_angle_beta                 115.050(10)
_cell_angle_gamma                92.810(10)
_cell_formula_units_Z            2.00
_cell_length_a                   11.634(2)
_cell_length_b                   12.1720(10)
_cell_length_c                   10.056(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      49.93
_cell_measurement_theta_min      48.92
_cell_volume                     1134.4(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction
' TEXSAN: PROCESS (Molecular Structure Corporation, 1985)'
_computing_publication_material
' TEXSAN: FINISH (Molecular Structure Corporation, 1985)'
_computing_structure_refinement
' TEXSAN: LS (Molecular Structure Corporation, 1985)'
_computing_structure_solution    'MITHRIL (Gilmore, 1984)'
_diffrn_ambient_temperature      23.0
_diffrn_measurement_device       AFC6S
_diffrn_measurement_method       'ω /2θ  scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4211
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         5.0000
_diffrn_standards_decay_%        -0.60
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.6598
_exptl_absorpt_correction_T_max  1.066
_exptl_absorpt_correction_T_min  0.924
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   Walker&Stuart_DIFABS
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.34
_exptl_crystal_description       prism
_exptl_crystal_F_000             480.00
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.65
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.49487
_refine_diff_density_min         -0.75714
_refine_ls_extinction_coef       '3.52111 x 10^-5^'
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   2.239
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         3241
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0423
_refine_ls_shift/esd_max         2.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0518
_reflns_number_observed          3241
_reflns_number_total             3994
_reflns_observed_criterion       I>3.00\s(I)
_cod_data_source_file            br1030.cif
_cod_data_source_block           dichrom
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 55 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1134.5(9)
_cod_database_code               2001141
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,   -y,   -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Cr 0.88507(4) 0.26373(3) 0.47640(4) 0.0314 Uani ? ?
P1 0.83161(6) 0.37183(5) 0.32166(7) 0.0234 Uani ? ?
P2 1.06227(6) 0.34698(5) 0.46241(7) 0.0259 Uani ? ?
O2 0.97330(10) 0.38960(10) 0.3212(2) 0.0247 Uani ? ?
O31 0.9271(3) 0.4657(2) 0.8062(2) 0.0790 Uani ? ?
O11 0.8125(2) 0.0277(2) 0.1586(3) 0.0705 Uani ? ?
O21 0.6229(2) 0.1708(3) 0.4383(3) 0.0866 Uani ? ?
O41 1.0236(3) 0.1366(3) 0.6746(3) 0.1100 Uani ? ?
O1 0.8286(2) 0.51830(10) 0.3954(2) 0.0298 Uani ? ?
N2 1.1501(2) 0.2675(2) 0.3888(3) 0.0392 Uani ? ?
N1 0.7192(2) 0.3118(2) 0.1256(2) 0.0323 Uani ? ?
C3 0.9156(3) 0.3944(3) 0.6808(3) 0.0455 Uani ? ?
C1 0.8416(3) 0.1179(2) 0.2781(3) 0.0425 Uani ? ?
C21 1.2217(3) 0.3214(3) 0.3302(4) 0.0629 Uani ? ?
C23 1.3708(4) 0.3464(5) 0.4283(7) 0.1188 Uani ? ?
C2 0.7229(3) 0.2060(3) 0.4516(3) 0.0504 Uani ? ?
C4 0.9702(3) 0.1843(3) 0.5981(4) 0.0607 Uani ? ?
C22 1.1639(4) 0.2583(4) 0.1428(5) 0.0978 Uani ? ?
C24 1.1689(3) 0.1547(3) 0.4086(4) 0.0583 Uani ? ?
C25 1.1632(5) 0.0481(4) 0.2610(6) 0.1061 Uani ? ?
C26 1.2885(5) 0.1802(5) 0.5712(7) 0.1244 Uani ? ?
C11 0.7366(4) 0.3582(3) 0.0176(4) 0.0651 Uani ? ?
C12 0.7660(5) 0.2726(4) -0.1050(5) 0.1110 Uani ? ?
C13 0.6753(6) 0.4534(5) -0.0050(6) 0.1211 Uani ? ?
C15 0.5461(4) 0.1097(4) -0.0804(6) 0.1006 Uani ? ?
C16 0.4923(4) 0.2941(6) 0.0894(7) 0.1186 Uani ? ?
C14 0.5937(3) 0.2273(4) 0.0701(4) 0.0769 Uani ? ?
H21A 1.240(3) 0.423(3) 0.368(4) 0.0804 Uani ? ?
H23B 1.390(4) 0.258(3) 0.418(4) 0.0934 Uani ? ?
H23A 1.399(4) 0.417(4) 0.374(4) 0.1062 Uani ? ?
H23C 1.412(3) 0.395(3) 0.572(4) 0.0765 Uani ? ?
H22A 1.071(4) 0.253(4) 0.089(4) 0.1083 Uani ? ?
H22C 1.210(4) 0.308(4) 0.106(4) 0.1156 Uani ? ?
H22B 1.175(4) 0.181(4) 0.105(5) 0.1234 Uani ? ?
H24A 1.099(3) 0.130(3) 0.417(3) 0.0600 Uani ? ?
H25A 1.077(4) 0.031(3) 0.151(4) 0.1059 Uani ? ?
H25C 1.230(4) 0.072(3) 0.248(4) 0.0947 Uani ? ?
H25B 1.170(4) -0.012(3) 0.276(4) 0.0995 Uani ? ?
H26C 1.300(4) 0.106(4) 0.582(4) 0.1099 Uani ? ?
H26B 1.364(4) 0.220(4) 0.563(4) 0.1076 Uani ? ?
H26A 1.283(4) 0.253(4) 0.656(5) 0.1204 Uani ? ?
H11A 0.821(4) 0.424(3) 0.091(4) 0.1088 Uani ? ?
H12C 0.682(4) 0.214(4) -0.188(5) 0.1189 Uani ? ?
H12B 0.772(4) 0.310(4) -0.162(5) 0.1223 Uani ? ?
H12A 0.811(4) 0.219(4) -0.080(5) 0.1155 Uani ? ?
H13C 0.715(3) 0.517(3) 0.090(4) 0.0717 Uani ? ?
H13A 0.670(4) 0.483(4) -0.084(5) 0.1183 Uani ? ?
H13B 0.596(3) 0.384(3) -0.082(3) 0.0673 Uani ? ?
H15C 0.459(3) 0.055(3) -0.100(4) 0.0928 Uani ? ?
H15B 0.520(4) 0.136(4) -0.174(5) 0.1224 Uani ? ?
H15A 0.612(3) 0.076(3) -0.079(4) 0.0741 Uani ? ?
H16A 0.540(3) 0.374(2) 0.193(3) 0.0441 Uani ? ?
H16B 0.501(4) 0.330(4) -0.002(5) 0.1205 Uani ? ?
H16C 0.432(4) 0.250(4) 0.071(5) 0.1232 Uani ? ?
H14A 0.607(4) 0.193(4) 0.143(5) 0.1205 Uani ? ?
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.002 0.002 'International Tables'
H 0.000 0.000 'International Tables'
O 0.008 0.006 'International Tables'
N 0.004 0.003 'International Tables'
P 0.090 0.095 'International Tables'
Cr 0.284 0.624 'International Tables'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
0 -1 -2
-1 -2 -1
-2 2 -1
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P1 Cr P2 ? ? ? 66.16(3) yes
P1 Cr C3 ? ? ? 98.09(10) yes
P1 Cr C1 ? ? ? 88.10(10) yes
P1 Cr C2 ? ? ? 101.70(10) yes
P1 Cr C4 ? ? ? 164.40(10) yes
P2 Cr C3 ? ? ? 98.57(9) yes
P2 Cr C1 ? ? ? 89.00(10) yes
P2 Cr C2 ? ? ? 167.60(10) yes
P2 Cr C4 ? ? ? 98.40(10) yes
C3 Cr C1 ? ? ? 171.70(10) yes
C3 Cr C2 ? ? ? 85.20(10) yes
C3 Cr C4 ? ? ? 86.10(10) yes
C1 Cr C2 ? ? ? 88.10(10) yes
C1 Cr C4 ? ? ? 89.40(10) yes
C2 Cr C4 ? ? ? 93.6(2) yes
Cr P1 O2 ? ? ? 95.77(7) yes
Cr P1 O1 ? ? ? 124.65(7) yes
Cr P1 N1 ? ? ? 125.02(9) yes
O2 P1 O1 ? ? ? 98.49(9) yes
O2 P1 N1 ? ? ? 104.70(10) yes
O1 P1 N1 ? ? ? 102.20(10) yes
Cr P2 O2 ? ? ? 95.70(6) yes
Cr P2 O1 ? ? ? 124.68(8) yes
Cr P2 N2 ? ? ? 125.77(9) yes
O2 P2 O1 ? ? ? 98.54(9) yes
O2 P2 N2 ? ? ? 104.80(10) yes
O1 P2 N2 ? ? ? 101.40(10) yes
P1 O2 P2 ? ? ? 100.56(10) yes
P1 O1 P2 ? ? ? 135.60(10) yes
P2 N2 C21 ? ? ? 118.4(2) yes
P2 N2 C24 ? ? ? 117.8(2) yes
C21 N2 C24 ? ? ? 123.1(3) yes
P1 N1 C11 ? ? ? 119.7(2) yes
P1 N1 C14 ? ? ? 117.5(2) yes
C11 N1 C14 ? ? ? 122.1(2) yes
Cr C3 O31 ? ? ? 173.3(3) yes
Cr C1 O11 ? ? ? 177.9(3) yes
N2 C21 C23 ? ? ? 113.4(4) yes
N2 C21 C22 ? ? ? 114.4(3) yes
C23 C21 C22 ? ? ? 115.0(4) yes
Cr C2 O21 ? ? ? 179.1(3) yes
Cr C4 O41 ? ? ? 179.2(3) yes
N2 C24 C25 ? ? ? 114.0(4) yes
N2 C24 C26 ? ? ? 114.0(3) yes
C25 C24 C26 ? ? ? 112.2(4) yes
N1 C11 C12 ? ? ? 115.1(3) yes
N1 C11 C13 ? ? ? 118.6(4) yes
C12 C11 C13 ? ? ? 121.6(4) yes
N1 C14 C15 ? ? ? 116.9(4) yes
N1 C14 C16 ? ? ? 113.4(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cr P1 ? ? 2.3393(9) yes
Cr P2 ? ? 2.3353(9) yes
Cr C3 ? ? 1.881(3) yes
Cr C1 ? ? 1.884(3) yes
Cr C2 ? ? 1.856(3) yes
Cr C4 ? ? 1.857(4) yes
P1 O2 ? ? 1.655(2) yes
P1 O1 ? ? 1.636(2) yes
P1 N1 ? ? 1.637(2) yes
P2 O2 ? ? 1.663(2) yes
P2 O1 ? ? 1.640(2) yes
P2 N2 ? ? 1.637(2) yes
O31 C3 ? ? 1.146(3) yes
O11 C1 ? ? 1.143(3) yes
O21 C2 ? ? 1.151(4) yes
O41 C4 ? ? 1.144(4) yes
N2 C21 ? ? 1.466(5) yes
N2 C24 ? ? 1.480(4) yes
N1 C11 ? ? 1.488(4) yes
N1 C14 ? ? 1.482(4) yes
C21 C23 ? ? 1.526(5) yes
C21 C22 ? ? 1.513(5) yes
C24 C25 ? ? 1.492(5) yes
C24 C26 ? ? 1.524(6) yes
C11 C12 ? ? 1.437(6) yes
C11 C13 ? ? 1.436(7) yes
C15 C14 ? ? 1.445(5) yes
C16 C14 ? ? 1.500(7) yes
