Quenching of the phosphorescence of thermally reversible photochromic naphthopyran Re(i) complexes initiated by either visible or ultraviolet radiation.
De Azevedo, Orlando D. C. C.; Elliott, Paul I. P.; Gabbutt, Christopher D.; Heron, B. Mark; Jacquemin, Denis; Rice, Craig R.; Scattergood, Paul A.; Dalton transactions (Cambridge, England : 2003) 50 (2021) 830–834; doi:10.1039/d0dt04220j

data_7706339
_publ_section_title
;
 Quenching of the phosphorescence of thermally reversible photochromic
 naphthopyran Re(i) complexes initiated by either visible or ultraviolet
 radiation.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              830
_journal_page_last               834
_journal_paper_doi               10.1039/d0dt04220j
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C45 H33 N3 O6 Re, F6 P, O'
_chemical_formula_sum            'C45 H33 F6 N3 O7 P Re'
_chemical_formula_weight         1058.95
_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_Int_Tables_number      14
_audit_block_doi                 10.5517/ccdc.csd.cc24gjnt
_audit_creation_date             2020-01-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-27 deposited with the CCDC.	2021-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.803(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0800(7)
_cell_length_b                   14.2305(9)
_cell_length_c                   30.792(2)
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.56
_cell_measurement_theta_min      2.27
_cell_volume                     4810.1(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.9982
_diffrn_measured_fraction_theta_max 0.9982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_av_unetI/netI     0.1097
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            40843
_diffrn_reflns_theta_full        28.2823
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    2.631
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.4622
_exptl_crystal_description       plate
_exptl_crystal_F_000             2094.1669
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         4.9565
_refine_diff_density_min         -8.5458
_refine_diff_density_rms         0.3941
_refine_ls_d_res_high            0.7500
_refine_ls_d_res_low             8.6918
_refine_ls_goodness_of_fit_ref   1.0735
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    76
_refine_ls_number_parameters     632
_refine_ls_number_reflns         11900
_refine_ls_number_restraints     237
_refine_ls_restrained_S_all      1.0624
_refine_ls_R_factor_all          0.1297
_refine_ls_R_factor_gt           0.0854
_refine_ls_shift/su_max          0.0031
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0664P)^2^+57.9581P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1794
_refine_ls_wR_factor_ref         0.2005
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -14
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              40
_reflns_limit_l_min              -12
_reflns_number_gt                7983
_reflns_number_total             11900
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0dt04220j2.cif
_cod_data_source_block           mo_Orlando_Re_0m
_cod_depositor_comments          'Adding full bibliography for 7706339.cif.'
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               7706339
_olex2_refinement_description
;

1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C16, C1A, C2B, C3B, C4B, C5B, C6B, O1B, C7B
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.006
 C16, C2A, C4A, C5A, C6A, O1A, C7A
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.006
 C23
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.006
 C19, C7, C8, C9, C10, C11, C12
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.006
3. Uiso/Uaniso restraints and constraints
C16 \\sim C1A \\sim C2B \\sim C3B \\sim C4B \\sim C5B \\sim C6B \\sim O1B \\sim
C7B: within 2A with sigma of 0.003 and sigma for terminal atoms of 0.006
C16 \\sim C2A \\sim C4A \\sim C5A \\sim C6A \\sim O1A \\sim C7A: within 2A with
sigma of 0.003 and sigma for terminal atoms of 0.006
C23: within 2A with sigma of 0.003 and sigma for terminal atoms of 0.006
C19 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12: within 2A with
sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(C6A) \\sim Ueq, Uanis(C6B) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C2B)
\\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C3B) \\sim Ueq, Uanis(C3A) \\sim Ueq,
Uanis(C4B) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C5B) \\sim Ueq, Uanis(C5A)
\\sim Ueq, Uanis(O1A) \\sim Ueq, Uanis(O1B) \\sim Ueq, Uanis(C7A) \\sim Ueq,
Uanis(C7B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O8) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.02
Uanis(O0aa) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Sof(C2B)=Sof(H2B)=Sof(C3B)=Sof(H3B)=Sof(C4B)=Sof(C5B)=Sof(H5B)=Sof(C6B)=
 Sof(H6B)=Sof(O1B)=Sof(C7B)=Sof(H7Ba)=Sof(H7Bb)=Sof(H7Bc)=1-FVAR(1)
 Sof(C6A)=Sof(H6A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(C5A)=
 Sof(H5A)=Sof(O1A)=Sof(C7A)=Sof(H7Aa)=Sof(H7Ab)=Sof(H7Ac)=FVAR(1)
 Fixed Sof: O8(0.5) O0aa(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C2B(H2B), C3B(H3B), C5B(H5B), C6B(H6B), C4(H4), C5(H5), C6(H6), C7(H7),
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17), C18(H18),
  C20(H20), C21(H21), C22(H22), C25(H25), C28(H28), C29(H29), C31(H31),
 C33(H33), C34(H34), C39(H39), C41(H41), C6A(H6A), C2A(H2A), C3A(H3A), C5A(H5A)
5.b Fitted hexagon refined as free rotating group:
 C1A(C2B,C3B,C4B,C5B,C6B)
5.c Idealised Me refined as rotating group:
 C7A(H7Aa,H7Ab,H7Ac), C7B(H7Ba,H7Bb,H7Bc), C45(H45a,H45b,H45c)
;
_olex2_submission_special_instructions 'No special instructions were received'