Tamarixetin monohydrate
Nor Syarmila Shuib; Teng Wah Sam; Keng Chong Wong; Kandasamy Chinnakali; Hoong-Kun Fun; Acta Crystallographica Section C 55 (1999) 576–578; doi:10.1107/S0108270198017430

data_2008369
_publ_section_title
;
 Tamarixetin monohydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              576
_journal_page_last               578
_journal_paper_doi               10.1107/S0108270198017430
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'C16 H12 O7 , H2 O'
_chemical_formula_sum            'C16 H14 O8'
_chemical_formula_weight         334.27
_chemical_name_systematic
;
3,5,7,3'-tetrahydroxy-4'-methoxyflavone monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL97
_cell_angle_alpha                84.0950(10)
_cell_angle_beta                 86.3800(10)
_cell_angle_gamma                77.9330(10)
_cell_formula_units_Z            4
_cell_length_a                   7.37500(10)
_cell_length_b                   12.5300(2)
_cell_length_c                   15.8752(2)
_cell_measurement_reflns_used    7068
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      1.29
_cell_volume                     1425.67(4)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and PLATON (Spek, 1990)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measurement_device
;
Siemens SMART CCD area detector
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_av_sigmaI/netI    0.041
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11223
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.33
_refine_ls_extinction_coef       0.027(4)
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         6571
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.076
_refine_ls_R_factor_gt           0.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0596P)^2^+0.7772P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.163
_reflns_number_gt                5400
_reflns_number_total             6571
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ha1249.cif
_cod_data_source_block           I
_cod_original_cell_volume        1425.63(3)
_cod_database_code               2008369