Photoisomerization of (2-cyanoethyl)(isonicotinic acid)cobaloxime complex in a series of isostructural host‒guest complex crystals
Hashizume, Daisuke; Ohashi, Yuji; Journal of the Chemical Society, Perkin Transactions 2  (1999) 1689–; doi:10.1039/a902900a

data_7213078
_publ_section_title
;
 Photoisomerization of (2-cyanoethyl)(isonicotinic acid)cobaloxime complex
 in a series of isostructural host--guest complex crystals
;
_journal_issue                   8
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              1689
_journal_paper_doi               10.1039/a902900a
_journal_year                    1999
_chemical_compound_source        Synthesized
_chemical_formula_structural     '(C17 H23 Co N6 O6)(C14 H 27 N)'
_chemical_formula_sum            'C31 H50 Co N7 O6'
_chemical_formula_weight         675.71
_chemical_name_systematic
; 
 [(2-Cyanoethyl-C^1^)bis(dimethylglyoximato-N,N')
 (isonicotinic acid-N)cobalt(III)]
 [cyclohexylcyclooctylamine]
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 95.817(11)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.556(3)
_cell_length_b                   16.604(3)
_cell_length_c                   24.058(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      14.985
_cell_measurement_theta_min      14.57
_cell_volume                     6976.8(19)
_computing_cell_refinement
;
 MSC/AFC Diffractometer Control Software
 (Molecular Structure Corporation, 1988)
;
_computing_data_reduction
;
 TEXSAN (Molecular Structure Corporation, 1993)
;
_computing_molecular_graphics    'SV (Nemoto & Ohashi, 1997)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution
;
The structure of [(2-Cyanoethyl-C^1^)bis(dimethylglyoximato-N,N')
(isonicotinic acid-N)cobalt(III)][dicyclohexylamine] was used as 
initial model since it is isostructural to this crystal.
;
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            15995
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.10
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.542
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8364
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_description       plate
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.001
_refine_diff_density_min         -.403
_refine_diff_density_rms         .082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.067
_refine_ls_goodness_of_fit_obs   1.240
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     812
_refine_ls_number_reflns         13502
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.111
_refine_ls_restrained_S_obs      1.273
_refine_ls_R_factor_all          0.1586
_refine_ls_R_factor_obs          0.0761
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+( 0.1536P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2737
_refine_ls_wR_factor_obs         0.2215
_reflns_number_observed          8324
_reflns_number_total             15995
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            902900asup1.cif
_cod_data_source_block           8-6
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[\s^2^(Fo^2^)+(
0.1536P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w=1/[\s^2^(Fo^2^)+( 0.1536P)^2^] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6977.1(19)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7213078
_computing_data_correction
;
 MSC/AFC Diffractometer Control Software
 (Molecular Structure Corporation, 1988)
;