#------------------------------------------------------------------------------ #$Date: 2015-04-02 14:22:18 +0300 (Thu, 02 Apr 2015) $ #$Revision: 134621 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/14/2101461.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_2101461 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 P1' _chemical_formula_sum 'C29 H33 Co N5 O4 P' _chemical_formula_weight 605.50 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_type_scat_source IntTabC _cell_angle_alpha 90.0 _cell_angle_beta 93.26(2) _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 15.150(5) _cell_length_b 14.846(6) _cell_length_c 12.785(3) _cell_measurement_reflns_used 25 _cell_measurement_temperature 296 _cell_measurement_theta_max 15 _cell_measurement_theta_min 10 _cell_volume 2870.9(16) _diffrn_measurement_device AFC-7S _diffrn_measurement_method \w/2\q _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 19 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 6598 _diffrn_reflns_theta_max 27.5 _diffrn_standards_decay_% 0.76 _diffrn_standards_interval_count 100 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.697 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.551 _exptl_absorpt_correction_type '\y scan' _exptl_crystal_colour 'dark orange' _exptl_crystal_density_diffrn 1.401 _exptl_crystal_description prismatic _exptl_crystal_F_000 1264 _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.5 _exptl_crystal_size_min 0.4 _refine_diff_density_max 1.203 _refine_diff_density_min -0.838 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 1.187 _refine_ls_number_parameters 374 _refine_ls_number_reflns 5843 _refine_ls_R_factor_obs 0.0798 _refine_ls_shift/esd_max -0.152 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme ;w = 1/[\s^2^(F~o~^2^) + (0.1166P)^2^ + 6.1755P] where P = (F~o~^2^ + 2F~c~^2^)/3 ; _refine_ls_wR_factor_obs 0.2149 _reflns_number_observed 4557 _reflns_number_total 6598 _reflns_observed_criterion I>2\s(I) _[local]_cod_data_source_file as0694.cif _[local]_cod_data_source_block as0694a _[local]_cod_chemical_formula_sum_orig 'C29 H33 Co1 N5 O4 P1' _cod_original_cell_volume 2871(2) _cod_database_code 2101461 loop_ _symmetry_equiv_pos_as_xyz x,y,z x,1/2-y,1/2+z -x,-y,-z -x,1/2+y,1/2-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) .74410(10) .35970(10) .83150(10) .032 P(1) .75370(10) .51740(10) .79630(10) .032 O(1) .7011(3) .3733(3) 1.0435(3) .055 O(2) .6263(3) .3355(3) .6520(3) .051 O(3) .7856(3) .3311(3) .6201(3) .054 O(4) .8619(3) .3701(3) 1.0130(3) .058 N(1) .6693(3) .3721(3) .9427(3) .039 N(2) .6336(3) .3515(3) .7560(3) .039 N(3) .8169(3) .3391(3) .7211(3) .039 N(4) .8540(3) .3595(3) .9077(3) .043 N(5) .7332(5) -.0043(4) .8337(6) .095 C(1) .5855(4) .3735(4) .9211(5) .047 C(2) .5644(4) .3641(4) .8089(5) .045 C(3) .9012(4) .3339(4) .7428(5) .046 C(4) .9235(4) .3456(4) .8553(5) .047 C(5) .5200(5) .3738(6) 1.0048(7) .076 C(6) .4726(4) .3693(6) .7576(7) .081 C(7) .9670(5) .3188(5) .6631(6) .070 C(8) 1.0153(4) .3393(6) .9047(7) .077 C(9) .7366(4) .2259(3) .8646(4) .044 C(10) .7425(5) .1637(4) .7744(5) .057 C(11) .7349(5) .0684(4) .8069(6) .065 C(12) .6618(3) .5573(3) .7082(4) .036 C(13) .5947(4) .6057(4) .7494(5) .054 C(14) .5230(5) .6361(5) .6853(7) .071 C(15) .5188(5) .6155(5) .5802(7) .073 C(16) .5852(5) .5658(5) .5405(5) .067 C(17) .6536(4) .5334(4) .6035(5) .051 C(18) .7548(3) .6025(3) .9017(4) .039 C(19) .7638(5) .6919(4) .8752(4) .058 C(20) .7600(5) .7585(4) .9501(5) .067 C(21) .7484(5) .7358(5) 1.0531(5) .062 C(22) .7414(4) .6470(4) 1.0793(4) .051 C(23) .7449(4) .5800(4) 1.0041(4) .042 C(24) .8568(3) .5460(3) .7364(4) .038 C(25) .8669(4) .5578(4) .6299(4) .052 C(26) .9488(5) .5756(5) .5919(6) .068 C(27) 1.0218(5) .5813(5) .6571(6) .069 C(28) 1.0145(4) .5691(5) .7643(6) .067 C(29) .9333(4) .5529(5) .8022(5) .056 H(3) .718(4) .324(4) .626(5) .049 H(4) .784(6) .377(5) 1.031(6) .088 H(6A) .4301(5) .355(4) .8082(14) .122 H(6B) .4670(14) .327(3) .701(3) .122 H(6C) .4620(16) .4290(13) .731(5) .122 H(5A) .4626(9) .390(4) .9745(11) .114 H(5B) .538(2) .417(3) 1.058(3) .114 H(5C) .518(3) .3150(12) 1.036(3) .114 H(7A) 1.0234(10) .305(4) .6974(6) .105 H(7B) .972(3) .3721(15) .621(3) .105 H(7C) .948(2) .269(3) .619(3) .105 H(8A) 1.0562(6) .329(4) .8515(9) .116 H(8B) 1.0182(11) .291(3) .954(4) .116 H(8C) 1.0302(16) .3947(16) .940(4) .116 H(9A) .7838(4) .2112(3) .9162(4) .053 H(9B) .6810(4) .2148(3) .8966(4) .053 H(10A) .6956(5) .1775(4) .7221(5) .068 H(10B) .7986(5) .1726(4) .7429(5) .068 H(17) .6949(4) .4950(4) .5760(5) .062 H(16) .5837(5) .5539(5) .4691(5) .081 H(15) .4714(5) .6351(5) .5366(7) .088 H(14) .4785(5) .6699(5) .7134(7) .086 H(13) .5971(4) .6185(4) .8207(5) .064 H(29) .9289(4) .5463(5) .8740(5) .067 H(28) 1.0645(4) .5719(5) .8099(6) .081 H(27) 1.0766(5) .5933(5) .6307(6) .083 H(26) .9536(5) .5838(5) .5203(6) .082 H(25) .8177(4) .5536(4) .5833(4) .063 H(23) .7405(4) .5198(4) 1.0233(4) .051 H(22) .7342(4) .6312(4) 1.1487(4) .061 H(21) .7453(5) .7803(5) 1.1039(5) .074 H(20) .7654(5) .8186(4) .9312(5) .080 H(19) .7725(5) .7075(4) .8061(4) .070 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(3) Co(1) N(1) 176.2(2) yes N(3) Co(1) N(4) 81.2(2) yes N(1) Co(1) N(4) 99.3(2) yes N(3) Co(1) N(2) 98.5(2) yes N(1) Co(1) N(2) 80.7(2) yes N(4) Co(1) N(2) 176.2(2) yes N(3) Co(1) C(9) 92.3(2) yes N(1) Co(1) C(9) 84.0(2) yes N(4) Co(1) C(9) 87.1(2) yes N(2) Co(1) C(9) 89.1(2) yes N(1) Co(1) P(1) 95.28(13) yes N(4) Co(1) P(1) 92.14(14) yes N(2) Co(1) P(1) 91.67(13) yes C(9) Co(1) P(1) 178.8(2) yes C(24) P(1) C(12) 107.7(2) yes C(24) P(1) C(18) 100.1(2) yes C(12) P(1) C(18) 101.7(2) yes C(24) P(1) Co(1) 111.6(2) yes C(12) P(1) Co(1) 112.2(2) yes C(18) P(1) Co(1) 122.1(2) yes C(2) N(2) O(2) 121.2(4) yes C(2) N(2) Co(1) 116.4(4) yes O(2) N(2) Co(1) 122.4(3) yes C(1) N(1) O(1) 119.9(5) yes C(1) N(1) Co(1) 118.1(4) yes O(1) N(1) Co(1) 121.8(4) yes C(3) N(3) O(3) 119.1(5) yes C(3) N(3) Co(1) 117.8(4) yes O(3) N(3) Co(1) 123.0(4) yes C(4) N(4) O(4) 120.3(5) yes C(4) N(4) Co(1) 117.0(4) yes O(4) N(4) Co(1) 122.7(4) yes N(2) C(2) C(1) 113.0(5) yes N(2) C(2) C(6) 122.4(6) yes C(1) C(2) C(6) 124.6(6) yes N(1) C(1) C(2) 111.6(5) yes N(1) C(1) C(5) 122.2(6) yes C(2) C(1) C(5) 125.9(6) yes N(3) C(3) C(4) 111.9(5) yes N(3) C(3) C(7) 123.7(6) yes C(4) C(3) C(7) 124.4(6) yes N(4) C(4) C(3) 112.1(5) yes N(4) C(4) C(8) 123.6(6) yes C(3) C(4) C(8) 124.2(6) yes C(10) C(9) Co(1) 116.0(4) yes C(11) C(10) C(9) 111.6(5) yes N(5) C(11) C(10) 176.7(9) yes C(13) C(12) C(17) 118.5(5) yes C(13) C(12) P(1) 119.0(4) yes C(17) C(12) P(1) 122.2(4) yes C(16) C(17) C(12) 120.3(6) yes C(17) C(16) C(15) 121.5(7) yes C(16) C(15) C(14) 119.2(6) yes C(15) C(14) C(13) 119.5(7) yes C(12) C(13) C(14) 120.7(6) yes C(25) C(24) C(29) 116.5(5) yes C(25) C(24) P(1) 125.8(4) yes C(29) C(24) P(1) 117.7(4) yes C(28) C(29) C(24) 122.2(6) yes C(29) C(28) C(27) 119.7(6) yes C(26) C(27) C(28) 119.4(6) yes C(27) C(26) C(25) 121.0(7) yes C(26) C(25) C(24) 121.3(6) yes C(23) C(18) C(19) 119.2(5) yes C(23) C(18) P(1) 122.3(4) yes C(19) C(18) P(1) 118.5(4) yes C(18) C(23) C(22) 119.9(5) yes C(21) C(22) C(23) 121.0(6) yes C(22) C(21) C(20) 119.0(5) yes C(19) C(20) C(21) 120.0(6) yes C(18) C(19) C(20) 120.7(6) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Co(1) N(3) 1.866(4) yes Co(1) N(1) 1.876(4) yes Co(1) N(4) 1.881(4) yes Co(1) N(2) 1.888(4) yes Co(1) C(9) 2.036(5) yes Co(1) P(1) 2.391(2) yes P(1) C(24) 1.827(5) yes P(1) C(12) 1.838(5) yes P(1) C(18) 1.846(5) yes O(1) N(1) 1.351(6) yes O(2) N(2) 1.349(5) yes O(3) N(3) 1.355(5) yes O(4) N(4) 1.353(6) yes N(2) C(2) 1.293(7) yes N(1) C(1) 1.285(7) yes N(3) C(3) 1.294(7) yes N(4) C(4) 1.298(7) yes C(2) C(1) 1.458(9) yes C(2) C(6) 1.506(8) yes C(1) C(5) 1.500(8) yes C(3) C(4) 1.469(8) yes C(3) C(7) 1.482(8) yes C(4) C(8) 1.497(8) yes C(9) C(10) 1.484(8) yes C(10) C(11) 1.481(9) yes C(11) N(5) 1.132(9) yes C(12) C(13) 1.374(8) yes C(12) C(17) 1.384(7) yes C(17) C(16) 1.364(9) yes C(16) C(15) 1.367(11) yes C(15) C(14) 1.376(11) yes C(14) C(13) 1.398(9) yes C(24) C(25) 1.390(7) yes C(24) C(29) 1.396(8) yes C(29) C(28) 1.369(9) yes C(28) C(27) 1.393(10) yes C(27) C(26) 1.350(10) yes C(26) C(25) 1.383(8) yes C(18) C(23) 1.368(7) yes C(18) C(19) 1.379(8) yes C(23) C(22) 1.387(7) yes C(22) C(21) 1.366(9) yes C(21) C(20) 1.381(9) yes C(20) C(19) 1.379(8) yes