Modified photoreactivity due to mixed crystal~formation. II. Enhanced reactivity upon conformational mimicry and cavity enlargement
Vithana, Champika; Uekusa, Hidehiro; Sekine, Akiko; Ohashi, Yuji; Acta Crystallographica Section B 58 (2002) 986–997; doi:10.1107/S0108768102019663

data_2103482
_publ_section_title
;
 Modified photoreactivity due to mixed crystal~formation. II. Enhanced
 reactivity upon conformational mimicry and cavity enlargement
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              986
_journal_page_last               997
_journal_paper_doi               10.1107/S0108768102019663
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C18 H26.712 Co N6 O4'
_chemical_formula_sum            'C18 H26.712 Co N6 O4'
_chemical_formula_weight         450.08
_chemical_name_systematic
;
(2-cyanopropyl)(3-methylpyridine) cobaloxime
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.42
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.55250(10)
_cell_length_b                   7.57110(10)
_cell_length_c                   18.15780(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2115.03(3)
_computing_cell_refinement       'SAINT (Siemens,1995)'
_computing_data_collection       'SMART ( Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens,1995)'
_computing_molecular_graphics    'ORTEP-III(Burnet & Johnson, 1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'SMART CCD'
_diffrn_measurement_method       Omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14434
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.848
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.709362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS( (Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.41
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.425
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4814
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0534P)^2^+0.6740P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.0997
_reflns_number_gt                4163
_reflns_number_total             4814
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            de0020.cif
_cod_data_source_block           2cp3mpy
_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 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2115.01(3)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               2103482
_cod_database_fobs_code          2103482