#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/14/2101464.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_2101464
loop_
_publ_author_name
'Sawada, K.'
'Hashizume, D.'
'Sekine, A.'
'Uekusa, H.'
'Kato, K.'
'Ohashi, Y.'
'Kakinuma, K.'
'Ohgo, Y.'
_publ_section_title
;
 Four polymorphs of a cobaloxime complex with different solid-state
 photoisomerization rates
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              303
_journal_page_last               313
_journal_paper_doi               10.1107/S0108768195011736
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C29 H33 Co1 N5 O4 P'
_chemical_formula_sum            'C29 H33 Co N5 O4 P'
_chemical_formula_weight         605.50
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   14.926(4)
_cell_length_b                   18.433(4)
_cell_length_c                   10.642(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     2927.9(17)
_diffrn_measurement_device       AFC-7S
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3769
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        2.78
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.713
_exptl_absorpt_correction_type   '\y scan'
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.645
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.981
_refine_ls_number_parameters     386
_refine_ls_number_reflns         3097
_refine_ls_R_factor_obs          0.0663
_refine_ls_shift/esd_max         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;w = 1/[\s^2^(F~o~^2^) + (0.0724P)^2^] where P = (F~o~^2^ +
2F~c~^2^)/3
;
_refine_ls_wR_factor_obs         0.1437
_reflns_number_observed          1864
_reflns_number_total             3769
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            as0694.cif
_cod_data_source_block           as0694d
_cod_original_cell_volume        2928(2)
_cod_original_formula_sum        'C29 H33 Co1 N5 O4 P'
_cod_database_code               2101464
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Co(1) .07130(10) .00120(10) .53920(10) .038
P(1) -.0240(2) -.09320(10) .4582(2) .035
O(1) .1108(6) .0683(4) .3069(7) .064
O(2) -.0611(5) .0405(4) .7168(6) .060
O(3) .0381(5) -.0604(4) .7796(6) .057
O(4) .2180(5) -.0258(4) .3756(7) .065
N(1) .0533(6) .0635(4) .4035(7) .047
N(2) -.0292(6) .0517(4) .6013(8) .050
N(3) .0937(6) -.0592(4) .6793(7) .044
N(4) .1771(6) -.0436(5) .4844(8) .051
N(5A) .2464(15) .2411(12) .715(2) .102
N(5B) .2770(19) .2181(12) .682(3) .110
C(1) -.0154(8) .1051(5) .4071(11) .055
C(2) -.0646(7) .1005(5) .5266(11) .052
C(3) .1636(7) -.1017(5) .6731(9) .046
C(4) .2141(7) -.0896(6) .5618(11) .055
C(5) -.0378(8) .1610(6) .3091(13) .079
C(6) -.1450(7) .1420(7) .5598(14) .082
C(7) .1857(7) -.1545(6) .7727(11) .067
C(8) .2995(7) -.1271(7) .5314(14) .083
C(9) .1445(8) .0791(5) .6271(11) .073
C(10A) .1524(12) .1556(7) .5725(17) .071
C(10B) .2417(9) .0915(12) .587(2) .071
C(11A) .2080(13) .2040(14) .6499(19) .090
C(11B) .2584(15) .1633(13) .642(3) .092
C(12) -.1382(6) -.0774(5) .5114(8) .036
C(13) -.2008(7) -.0458(5) .4330(10) .050
C(14) -.2842(7) -.0268(6) .4759(12) .057
C(15) -.3086(7) -.0406(6) .5991(13) .062
C(16) -.2484(7) -.0719(5) .6792(11) .052
C(17) -.1620(7) -.0893(5) .6397(9) .046
C(18) -.0380(7) -.1112(5) .2894(8) .042
C(19) -.1012(8) -.1607(6) .2492(10) .063
C(20) -.1103(9) -.1759(7) .1211(12) .076
C(21) -.0572(10) -.1416(8) .0365(12) .083
C(22) .0071(11) -.0911(9) .0737(10) .087
C(23) .0134(8) -.0735(7) .2021(10) .062
C(24) .0099(6) -.1840(4) .5075(8) .036
C(25) -.0330(8) -.2280(5) .5936(10) .056
C(26) .0020(8) -.2953(5) .6272(11) .065
C(27) .0800(9) -.3183(6) .5767(11) .065
C(28) .1230(8) -.2763(5) .4878(10) .058
C(29) .0892(7) -.2092(5) .4560(10) .052
H(2) -.005(5) -.024(3) .770(6) .010
H(4) .170(7) .019(5) .321(11) .087
H(5A) -.097(2) .153(3) .278(6) .121
H(5B) .005(4) .158(3) .242(4) .121
H(5C) -.035(5) .2087(6) .346(2) .121
H(6A) -.185(3) .143(4) .490(3) .122
H(6B) -.1282(9) .1906(16) .582(8) .122
H(6C) -.174(3) .119(3) .630(6) .122
H(7A) .2494(8) -.155(3) .786(5) .101
H(7B) .166(4) -.2018(9) .749(3) .101
H(7C) .157(4) -.141(2) .850(2) .101
H(8A) .2880(7) -.1753(18) .502(8) .122
H(8B) .336(3) -.130(4) .607(2) .122
H(8C) .332(3) -.101(3) .469(6) .122
H(9A) .1206(8) .0836(5) .7110(10) .092
H(9B) .2048(8) .0605(5) .6344(10) .092
H(9C) .1116(8) .1243(5) .6186(10) .092
H(9D) .1458(8) .0671(5) .7152(10) .092
H(10A) .1770(11) .1533(6) .4892(16) .067
H(10B) .0922(11) .1765(6) .5660(16) .067
H(10C) .2814(9) .0568(11) .617(2) .090
H(10D) .2456(9) .0953(11) .494(2) .090
H(13) -.1863(7) -.0365(4) .3499(9) .060
H(14) -.3247(7) -.0046(5) .4223(12) .068
H(15) -.3660(7) -.0288(6) .6274(12) .074
H(16) -.2648(7) -.0815(5) .7613(10) .062
H(17) -.1213(7) -.1090(5) .6958(9) .056
H(19) -.1376(8) -.1841(6) .3075(9) .078
H(20) -.1531(8) -.2098(6) .0949(11) .088
H(21) -.0651(9) -.1524(7) -.0485(12) .101
H(22) .0452(10) -.0703(8) .0150(9) .108
H(23) .0523(8) -.0371(6) .2289(9) .074
H(25) -.0866(7) -.2127(5) .6288(9) .067
H(26) -.0287(8) -.3239(5) .6854(11) .079
H(27) .1040(9) -.3624(5) .6019(10) .079
H(28) .1748(7) -.2935(5) .4498(10) .070
H(29) .1203(6) -.1807(4) .3990(10) .061
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N(4) Co(1) N(1) 98.8(4) yes
N(4) Co(1) N(2) 175.4(3) yes
N(1) Co(1) N(2) 81.3(4) yes
N(4) Co(1) N(3) 80.7(3) yes
N(1) Co(1) N(3) 177.4(3) yes
N(2) Co(1) N(3) 99.0(4) yes
N(4) Co(1) C(9) 90.0(4) yes
N(1) Co(1) C(9) 89.8(4) yes
N(2) Co(1) C(9) 85.5(4) yes
N(3) Co(1) C(9) 87.6(4) yes
N(4) Co(1) P(1) 94.0(3) yes
N(1) Co(1) P(1) 94.8(2) yes
N(2) Co(1) P(1) 90.5(2) yes
N(3) Co(1) P(1) 87.8(2) yes
C(9) Co(1) P(1) 173.4(3) yes
C(12) P(1) C(24) 108.5(4) yes
C(12) P(1) C(18) 103.1(4) yes
C(24) P(1) C(18) 98.5(4) yes
C(12) P(1) Co(1) 109.0(3) yes
C(24) P(1) Co(1) 113.3(3) yes
C(18) P(1) Co(1) 123.2(3) yes
C(1) N(1) O(1) 120.5(8) yes
C(1) N(1) Co(1) 117.4(7) yes
O(1) N(1) Co(1) 122.0(6) yes
C(2) N(2) O(2) 121.1(9) yes
C(2) N(2) Co(1) 116.8(7) yes
O(2) N(2) Co(1) 122.0(7) yes
C(3) N(3) O(3) 121.5(8) yes
C(3) N(3) Co(1) 117.0(7) yes
O(3) N(3) Co(1) 121.5(6) yes
C(4) N(4) O(4) 119.8(9) yes
C(4) N(4) Co(1) 116.7(7) yes
O(4) N(4) Co(1) 123.7(7) yes
N(1) C(1) C(2) 113.2(9) yes
N(1) C(1) C(5) 124.2(11) yes
C(2) C(1) C(5) 122.1(10) yes
N(2) C(2) C(6) 122.9(11) yes
N(2) C(2) C(1) 111.1(8) yes
C(6) C(2) C(1) 125.9(11) yes
N(3) C(3) C(4) 112.3(9) yes
N(3) C(3) C(7) 122.5(9) yes
C(4) C(3) C(7) 125.2(10) yes
N(4) C(4) C(3) 113.1(9) yes
N(4) C(4) C(8) 122.4(11) yes
C(3) C(4) C(8) 124.4(11) yes
C(10B) C(9) Co(1) 119.7(10) yes
C(10A) C(9) Co(1) 121.6(8) yes
C(11A) C(10A) C(9) 112.8(13) yes
N(5A) C(11A) C(10A) 175(2) yes
C(11B) C(10B) C(9) 101.3(12) yes
N(5B) C(11B) C(10B) 175(2) yes
C(13) C(12) C(17) 117.8(9) yes
C(13) C(12) P(1) 120.9(7) yes
C(17) C(12) P(1) 120.8(7) yes
C(14) C(13) C(12) 121.4(10) yes
C(13) C(14) C(15) 120.8(10) yes
C(16) C(15) C(14) 119.2(10) yes
C(15) C(16) C(17) 121.6(10) yes
C(16) C(17) C(12) 119.2(10) yes
C(19) C(18) C(23) 120.5(9) yes
C(19) C(18) P(1) 119.9(7) yes
C(23) C(18) P(1) 119.6(7) yes
C(18) C(19) C(20) 120.2(11) yes
C(21) C(20) C(19) 119.9(12) yes
C(20) C(21) C(22) 121.5(11) yes
C(21) C(22) C(23) 118.4(12) yes
C(18) C(23) C(22) 119.3(11) yes
C(25) C(24) C(29) 117.1(8) yes
C(25) C(24) P(1) 127.0(7) yes
C(29) C(24) P(1) 115.8(7) yes
C(24) C(25) C(26) 121.9(10) yes
C(27) C(26) C(25) 119.8(10) yes
C(26) C(27) C(28) 119.9(9) yes
C(29) C(28) C(27) 120.0(10) yes
C(28) C(29) C(24) 121.3(9) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Co(1) N(4) 1.869(8) yes
Co(1) N(1) 1.871(7) yes
Co(1) N(2) 1.883(8) yes
Co(1) N(3) 1.892(7) yes
Co(1) C(9) 2.026(10) yes
Co(1) P(1) 2.408(3) yes
P(1) C(12) 1.817(9) yes
P(1) C(24) 1.823(8) yes
P(1) C(18) 1.844(9) yes
O(1) N(1) 1.349(10) yes
O(2) N(2) 1.338(10) yes
O(3) N(3) 1.353(10) yes
O(4) N(4) 1.349(10) yes
N(1) C(1) 1.275(12) yes
N(2) C(2) 1.310(12) yes
N(3) C(3) 1.301(11) yes
N(4) C(4) 1.314(13) yes
C(1) C(2) 1.47(2) yes
C(1) C(5) 1.505(14) yes
C(2) C(6) 1.463(13) yes
C(3) C(4) 1.423(14) yes
C(3) C(7) 1.483(13) yes
C(4) C(8) 1.491(14) yes
C(9) C(10B) 1.5298(11) yes
C(9) C(10A) 1.5298(11) yes
C(10A) C(11A) 1.4709(10) yes
C(11A) N(5A) 1.1308(10) yes
C(10B) C(11B) 1.4708(11) yes
C(11B) N(5B) 1.1305(11) yes
C(12) C(13) 1.388(12) yes
C(12) C(17) 1.425(13) yes
C(13) C(14) 1.367(13) yes
C(14) C(15) 1.38(2) yes
C(15) C(16) 1.367(14) yes
C(16) C(17) 1.385(13) yes
C(18) C(19) 1.378(13) yes
C(18) C(23) 1.389(13) yes
C(19) C(20) 1.394(14) yes
C(20) C(21) 1.35(2) yes
C(21) C(22) 1.40(2) yes
C(22) C(23) 1.412(4) yes
C(24) C(25) 1.382(12) yes
C(24) C(29) 1.385(11) yes
C(25) C(26) 1.386(13) yes
C(26) C(27) 1.351(14) yes
C(27) C(28) 1.382(14) yes
C(28) C(29) 1.376(12) yes
