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_7213076
_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)(C12 H 23 N)'
_chemical_formula_sum            'C29 H46 Co N7 O6'
_chemical_formula_weight         647.66
_chemical_name_systematic
; 
 [(2-Cyanoethyl-C^1^)bis(dimethylglyoximato-N,N')
 (isonicotinic acid-N)cobalt(III)][dicyclohexylamine]
;
_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                 94.814(12)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.537(2)
_cell_length_b                   16.113(7)
_cell_length_c                   23.487(5)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    296
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      12.0
_cell_volume                     6613(3)
_computing_cell_refinement
;
 MSC/AFC Diffractometer Control Software
 (Molecular Structure Corporation, 1988)
;
_computing_data_collection
;
 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    'SIR-92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Rigaku AFC-7S'
_diffrn_measurement_method       '\w-2\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_av_sigmaI/netI    0.0908
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            15186
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_T_max  0.9998
_exptl_absorpt_correction_T_min  0.8609
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_description       plate
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         .713
_refine_diff_density_min         -.335
_refine_diff_density_rms         .063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.024
_refine_ls_goodness_of_fit_obs   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     833
_refine_ls_number_reflns         12558
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.049
_refine_ls_restrained_S_obs      1.169
_refine_ls_R_factor_all          0.1423
_refine_ls_R_factor_obs          0.0573
_refine_ls_shift/esd_max         0.007
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0689P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1693
_refine_ls_wR_factor_obs         0.1367
_reflns_number_observed          8293
_reflns_number_total             15186
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            902900asup1.cif
_cod_data_source_block           6-6
_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^)+(0.0689P)^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^)+(0.0689P)^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        6613.1(33)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7213076