Light-responsive paper strips as CO-releasing material with a colourimetric response
Reddy G., Upendar; Liu, Jingjing; Hoffmann, Patrick; Steinmetzer, Johannes; Görls, Helmar; Kupfer, Stephan; Askes, Sven H. C.; Neugebauer, Ute; Gräfe, Stefanie; Schiller, Alexander; Chem. Sci.  (2017) –; doi:10.1039/C7SC01692A

data_1546753
_publ_section_title
;
 Light-responsive paper strips as CO-releasing material with a
 colourimetric response
;
_journal_name_full               'Chem. Sci.'
_journal_paper_doi               10.1039/C7SC01692A
_journal_year                    2017
_chemical_formula_moiety         'C29 H26 Mn N6 O5 S, C F3 O3 S, C H4 O'
_chemical_formula_sum            'C31 H30 F3 Mn N6 O9 S2'
_chemical_formula_weight         806.67
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-02-22 deposited with the CCDC.
2017-08-02 downloaded from the CCDC.
;
_cell_angle_alpha                79.225(1)
_cell_angle_beta                 83.349(1)
_cell_angle_gamma                75.404(1)
_cell_formula_units_Z            4
_cell_length_a                   10.5628(2)
_cell_length_b                   13.4613(3)
_cell_length_c                   26.2818(5)
_cell_measurement_reflns_used    43489
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.103
_cell_measurement_theta_min      1.651
_cell_volume                     3543.33(13)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            43849
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         1.651
_diffrn_source                   micro-scource
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_description       prism
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.134
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.108
_refine_diff_density_max         2.865
_refine_diff_density_min         -3.776
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     925
_refine_ls_number_reflns         15418
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0887
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1147P)^2^+21.2174P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2279
_refine_ls_wR_factor_ref         0.2428
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12796
_reflns_number_total             15418
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7sc01692a2.cif
_cod_data_source_block           FO6043
_cod_database_code               1546753
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.928
_shelx_estimated_absorpt_t_max   0.941
_shelx_res_checksum              93365
_shelx_fab_checksum              70150