Crystal Structure of <i>o</i>-Carboxyphenylfluorone as a Multifunctional Dye
YAMAGUCHI, Takako; HOSHINO, Mitsuru; MIYACHI, Kanako; KAMINO, Shinichiro; NAKAHARA, Ryousuke; DOI, Mitsunobu; ASANO, Mamiko; MATSUMURA, Hitoshi; FUJITA, Yoshikazu; X-ray Structure Analysis Online 32 (2016) 9–; doi:10.2116/xraystruct.32.9

data_1551601
_publ_section_title
;
 Crystal Structure of &lt;i&gt;o&lt;/i&gt;-Carboxyphenylfluorone as a
 Multifunctional Dye
;
_journal_issue                   0
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              9
_journal_paper_doi               10.2116/xraystruct.32.9
_journal_volume                  32
_journal_year                    2016
_chemical_absolute_configuration rm
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C20 H12 O7, 3(H2 O)'
_chemical_formula_sum            'C20 H18 O10'
_chemical_formula_weight         418.34
_chemical_name_common            ocpf
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                107.747(3)
_cell_angle_beta                 93.435(3)
_cell_angle_gamma                91.447(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7375(16)
_cell_length_b                   9.3944(17)
_cell_length_c                   11.712(2)
_cell_measurement_reflns_used    3342
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      2.28
_cell_volume                     913.0(3)
_computing_cell_refinement       'SAINTPLUS (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINTPLUS (Bruker, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      240(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'CCD (Bruker APEX)'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  'conforcal (Bruker Montel)'
_diffrn_radiation_source         'rotating anode (M18XCE)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0956
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7359
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 7359
_diffrn_standards_interval_time  720
_diffrn_standards_number         83
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  1.212
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            darkred
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3883
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0740
_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^)+(0.1026P)^2^+0.5727P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2150
_refine_ls_wR_factor_ref         0.2267
_reflns_number_gt                3153
_reflns_number_total             3883
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            32_9_1.txt
_cod_data_source_block           higuchi-m
_cod_original_sg_symbol_H-M      P(-1)
_cod_database_code               1551601