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_2101463
_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                 107.12(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   15.103(8)
_cell_length_b                   13.483(9)
_cell_length_c                   14.908(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      20
_cell_volume                     2901(3)
_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       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6637
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0.91
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.959
_exptl_absorpt_correction_type   '\y scan'
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.496
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.169
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5378
_refine_ls_R_factor_obs          0.0598
_refine_ls_shift/esd_max         -0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;w = 1/[\s^2^(F~o~^2^) + (0.0523P)^2^] where P = (F~o~^2^ +
2F~c~^2^)/3
;
_refine_ls_wR_factor_obs         0.1250
_reflns_number_observed          3415
_reflns_number_total             6637
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            as0694.cif
_cod_data_source_block           as0694c
_cod_original_formula_sum        'C29 H33 Co1 N5 O4 P1'
_cod_database_code               2101463