Opto-Spintronics: Photoisomerization-Induced Spin State Switching at 300 K in Photochrome Cobalt-Dioxolene Thin Films.
Paquette, Michelle M.; Plaul, Daniel; Kurimoto, Aiko; Patrick, Brian O.; Frank, Natia L.; Journal of the American Chemical Society 140 (2018) 14990–15000; doi:10.1021/jacs.8b09190

data_4133274
_publ_section_title
;
 Opto-Spintronics: Photoisomerization-Induced Spin State Switching at 300
 K in Photochrome Cobalt-Dioxolene Thin Films.
;
_journal_issue                   44
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14990
_journal_page_last               15000
_journal_paper_doi               10.1021/jacs.8b09190
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C52 H64 Co N4 O5'
_chemical_formula_sum            'C52 H64 Co N4 O5'
_chemical_formula_weight         884.00
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2014-10-13
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_cell_angle_alpha                104.664(5)
_cell_angle_beta                 105.533(5)
_cell_angle_gamma                104.296(6)
_cell_formula_units_Z            2
_cell_length_a                   10.5827(7)
_cell_length_b                   13.9540(10)
_cell_length_c                   17.8701(10)
_cell_measurement_reflns_used    1907
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      44.42
_cell_measurement_theta_min      2.73
_cell_volume                     2315.2(3)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Burla et al., 2007)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.430
_diffrn_measured_fraction_theta_max 0.988
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1495
_diffrn_reflns_av_unetI/netI     0.1991
_diffrn_reflns_Laue_measured_fraction_full 0.430
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12730
_diffrn_reflns_point_group_measured_fraction_full 0.430
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         44.519
_diffrn_reflns_theta_min         2.731
_exptl_absorpt_coefficient_mu    3.311
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0888 before and 0.0658 after correction.
The Ratio of minimum to maximum transmission is 0.8216.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_description       tablet
_exptl_crystal_F_000             942
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         3610
_refine_ls_number_restraints     990
_refine_ls_restrained_S_all      0.911
_refine_ls_R_factor_all          0.1732
_refine_ls_R_factor_gt           0.0764
_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^)+(0.0628P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1716
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1796
_reflns_number_total             3610
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b09190_si_002.cif
_cod_data_source_block           cu_nf018_0m
_cod_database_code               4133274
_shelxl_version_number           2014/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Ternary CH refined with riding coordinates:
 C15(H15), C17(H17), C19(H19), C21(H21)
4.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C18(H18A,H18B), C20(H20A,H20B), C22(H22A,H22B), C23(H23A,H23B)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C13(H13), C28(H28),
 C30(H30), C42(H42), C44(H44)
4.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C46(H46A,
 H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C),
 C51(H51A,H51B,H51C), C52(H52A,H52B,H52C)
;
_shelx_res_checksum              3017
_shelx_hkl_checksum              12546
_olex2_submission_special_instructions 'No special instructions were received'