Four polymorphs of a cobaloxime complex with different solid-state photoisomerization rates
Sawada, K.; Hashizume, D.; Sekine, A.; Uekusa, H.; Kato, K.; Ohashi, Y.; Kakinuma, K.; Ohgo, Y.; Acta Crystallographica Section B 52 (1996) 303–313; doi:10.1107/S0108768195011736

data_2101462
_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_sum            'C29 H33 Co N5 O4 P'
_chemical_formula_weight         605.50
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            16
_cell_length_a                   59.684(8)
_cell_length_b                   14.909(2)
_cell_length_c                   12.956(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      22.5
_cell_volume                     11529(3)
_diffrn_measurement_device       AFC-5R
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_limit_h_max       68
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9194
_diffrn_reflns_theta_max         62.5
_diffrn_standards_decay_%        1.01
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.550
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.542
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             5056
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.550
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.138
_refine_ls_number_parameters     738
_refine_ls_number_reflns         7500
_refine_ls_R_factor_obs          0.0597
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;w = 1/[\s^2^(F~o~^2^) + (0.0680P)^2^] where P = (F~o~^2^ +
2F~c~^2^)/3
;
_refine_ls_wR_factor_obs         0.1276
_reflns_number_observed          4717
_reflns_number_total             9194
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            as0694.cif
_cod_data_source_block           as0694b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Integration' changed to
'integration' 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:

'_exptl_absorpt_correction_type' value 'Integration' changed to
'integration' 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_formula_sum        'C29 H33 Co1 N5 O4 P1'
_cod_database_code               2101462