In situ control of photochromic behavior through dual photo-isomerization using cobaloxime complexes with a spiropyran derivative and 2-cyanoethyl ligands
Sekine, Akiko; Tanaka, Masato; Uekusa, Hidehiro; Yasuda, Nobuhiro; CrystEngComm 20 (2018) 6061–; doi:10.1039/C8CE00982A

data_7231142
_publ_section_title
;
 In situ control of photochromic behavior through dual photo-isomerization
 using cobaloxime complexes with a spiropyran derivative and 2-cyanoethyl
 ligands
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              6061
_journal_paper_doi               10.1039/C8CE00982A
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C37 H41 Co N8 O9'
_chemical_formula_sum            'C37 H41 Co N8 O9'
_chemical_formula_weight         800.71
_chemical_name_systematic
'(2-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indolin]-1'-yl)ethyl isonicotinate)(2-cyanoethyl)bis(dimethylglyoximato)cobalt(III)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-06-13 deposited with the CCDC.
2018-07-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.116(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4607(10)
_cell_length_b                   27.278(3)
_cell_length_c                   16.4849(19)
_cell_measurement_reflns_used    6337
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      63.36
_cell_measurement_theta_min      3.14
_cell_volume                     3789.4(8)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2008)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'RIGAKU R-AXIS RAPID-II IP Area Detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.1226
_diffrn_reflns_av_unetI/netI     0.1609
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38713
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         68.297
_diffrn_reflns_theta_min         3.142
_diffrn_source                   'X-ray tube'
_exptl_absorpt_coefficient_mu    4.103
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_correction_T_min  0.656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Absorption was corrected by ABSCOR'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       block
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.058
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.036
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         6917
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.2795
_refine_ls_R_factor_gt           0.1040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1704P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2785
_refine_ls_wR_factor_ref         0.3753
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1942
_reflns_number_total             6917
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00982a1.cif
_cod_data_source_block           II-initial
_cod_depositor_comments
'Adding full bibliography for 7231141--7231145.cif.'
_cod_database_code               7231142
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.797
_shelx_estimated_absorpt_t_max   0.866
_shelx_res_checksum              35202