Properties of a flavonol-based photoCORM in aqueous buffered solutions: influence of metal ions, surfactants and proteins on visible light-induced CO release
Popova, Marina; Soboleva, Tatiana; Arif, Atta M.; Berreau, Lisa M.; RSC Adv. 7 (2017) 21997–; doi:10.1039/C7RA02653F

data_7228096
_publ_section_title
;
 Properties of a flavonol-based photoCORM in aqueous buffered solutions:
 influence of metal ions, surfactants and proteins on visible
 light-induced CO release
;
_journal_issue                   36
_journal_name_full               'RSC Adv.'
_journal_page_first              21997
_journal_paper_doi               10.1039/C7RA02653F
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C29 H19 Cl N2 O7 Zn'
_chemical_formula_sum            'C29 H19 Cl N2 O7 Zn'
_chemical_formula_weight         608.30
_chemical_name_common            usu223
_chemical_properties_physical    ', Light-sensitive,Photo-sensitive'
_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   geom
_audit_update_record
;
2016-12-21 deposited with the CCDC.
2017-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.219(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2518(2)
_cell_length_b                   14.8377(4)
_cell_length_c                   20.0844(6)
_cell_measurement_reflns_used    9748
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      30.04
_cell_measurement_theta_min      2.75
_cell_volume                     2457.24(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection
'Bruker Instrument Service 2014.9.0.0 (Bruker AXS Inc.)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
'ORTEP-3 (L. J. Farrugia, J. Appl. Cryst. (2012),45, 849-854.)'
_computing_publication_material  'APEX2 v2014.9-0 (Bruker AXS Inc.)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/9 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEX II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            51427
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.45
_diffrn_source                   'fine-focus tube'
_diffrn_source_type              'Siemans KFFMO2K-90'
_exptl_absorpt_coefficient_mu    1.164
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2014). SADABS V2014/4 BRUKER AXS Inc. Madison WI 53711 USA
;
_exptl_crystal_colour            'translucent light orange'
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1240
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.392
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.263
_refine_diff_density_min         -0.371
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         7184
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0468P)^2^+1.3586P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0897
_reflns_number_gt                6280
_reflns_number_total             7184
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ra02653f2.cif
_cod_data_source_block           I
_cod_database_code               7228096
_shelx_res_checksum              93874