Multistate properties of 7-(N,N-diethylamino)-4?-hydroxyflavylium. An example of an unidirectional reaction cycle driven by pH
Moncada, Margarida C.; Fern�ndez, Dami�n; Lima, Jo�o C.; Parola, A. Jorge; Lodeiro, Carlos; Folgosa, Filipe; Melo, M. Jo�o; Pina, Fernando; Organic & Biomolecular Chemistry 2 (2004) 2802–2808; doi:10.1039/b409260k

data_7153538
_publ_section_title
;
 Multistate properties of 7-(N,N-diethylamino)-4?-hydroxyflavylium. An
 example of an unidirectional reaction cycle driven by pH
;
_journal_issue                   19
_journal_name_full               'Organic &amp;  Biomolecular Chemistry'
_journal_page_first              2802
_journal_page_last               2808
_journal_paper_doi               10.1039/b409260k
_journal_volume                  2
_journal_year                    2004
_chemical_formula_sum            'C19 H20 B F4 N O2'
_chemical_formula_weight         381.17
_chemical_name_systematic
;
7-NEt2,4'-OH
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.1926(7)
_cell_length_b                   14.1055(9)
_cell_length_c                   18.3190(11)
_cell_measurement_reflns_used    3150
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      71.16
_cell_measurement_theta_min      4.16
_cell_volume                     3667.3(4)
_computing_cell_refinement       'Nonius Collect - HKL2000'
_computing_data_collection       'Nonius Collect - HKL2000'
_computing_data_reduction        'HKL Denzo and Scalepack'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'FR591-KappaCCD2000 Bruker-Nonius'
_diffrn_measurement_method       'omega/phi scans'
_diffrn_radiation_monochromator  'Osmic multilayer'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.113
_diffrn_reflns_av_sigmaI/netI    0.0985
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            27651
_diffrn_reflns_theta_full        71.54
_diffrn_reflns_theta_max         71.54
_diffrn_reflns_theta_min         4.83
_exptl_absorpt_coefficient_mu    0.989
_exptl_absorpt_correction_T_max  0.8821
_exptl_absorpt_correction_T_min  0.8267
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   Sortav
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.00014(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         3429
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.150
_refine_ls_shift/su_mean         0.033
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0564P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1549
_refine_ls_wR_factor_ref         0.1975
_reflns_number_gt                1982
_reflns_number_total             3429
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b409260ksup1.cif
_cod_data_source_block           2002nl03
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
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_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7153538