Model systems for flavoenzyme activity: an investigation of the role functionality attached to the C(7) position of the flavin unit has on redox and molecular recognition properties.
Caldwell, Stuart T.; Farrugia, Louis J.; Hewage, Shanika Gunatilaka; Kryvokhyzha, Nadiya; Rotello, Vincent M.; Cooke, Graeme; Chemical communications (Cambridge, England)  (2009) 1350–1352; doi:10.1039/b900269n

data_7113095
_publ_section_title
;
 Model systems for flavoenzyme activity: an investigation of the role
 functionality attached to the C(7) position of the flavin unit has on
 redox and molecular recognition properties.
;
_journal_issue                   11
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1350
_journal_page_last               1352
_journal_paper_doi               10.1039/b900269n
_journal_year                    2009
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         '4(C16 H19 N5 O2), C7 H8'
_chemical_formula_sum            'C71 H84 N20 O8'
_chemical_formula_weight         1345.58
_chemical_name_systematic
;
?
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2009-01-07T11:02:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                106.983(2)
_cell_angle_beta                 108.228(2)
_cell_angle_gamma                106.322(2)
_cell_formula_units_Z            1
_cell_length_a                   10.3010(4)
_cell_length_b                   11.8400(5)
_cell_length_c                   16.1447(7)
_cell_measurement_reflns_used    6782
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      2
_cell_measurement_wavelength     0.71073
_cell_volume                     1631.49(13)
_computing_cell_refinement       'SAINT integration software (2007)'
_computing_data_collection       'Bruker APEX-2 software (2007)'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapius, 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_orient_matrix_type       'x-axis to radiation source'
_diffrn_orient_matrix_UB_11      -0.321152E-1
_diffrn_orient_matrix_UB_12      -0.796841E-1
_diffrn_orient_matrix_UB_13      0.115356E-1
_diffrn_orient_matrix_UB_21      -0.337713E-1
_diffrn_orient_matrix_UB_22      0.439275E-1
_diffrn_orient_matrix_UB_23      0.468442E-1
_diffrn_orient_matrix_UB_31      -0.101905
_diffrn_orient_matrix_UB_32      -0.330896E-1
_diffrn_orient_matrix_UB_33      -0.530997E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39465
_diffrn_reflns_reduction_process
;
Scaled and merged with Sortav
R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         1.46
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2004/1 - Bruker Nonius area detector scaling and absorption correction
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.37
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             714
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         5795
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0452P)^2^+0.2218P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.096
_refine_ls_wR_factor_ref         0.1041
_reflns_number_gt                4155
_reflns_number_total             5795
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            b900269n.txt
_cod_data_source_block           cooke001
_cod_original_cell_volume        1631.48(12)
_cod_database_code               7113095