(5<i>SR</i>,10<i>SR</i>,15<i>SR</i>)-Trimethyl 5<i>H</i>,10<i>H</i>,15<i>H</i>-diindeno[1,2-<i>a</i>:1',2'-<i>c</i>]fluorene-5,10,15-tricarboxylate 0.167-hydrate
Menard, Melissa C.; Fronczek, Frank R.; Watkins, Steven F.; Dhar, Raj K.; Acta Crystallographica Section E 67 (2011) o1–o2; doi:10.1107/S1600536810049056

data_2228643
_publ_section_title
;
 (5<i>SR</i>,10<i>SR</i>,15<i>SR</i>)-Trimethyl
 5<i>H</i>,10<i>H</i>,15<i>H</i>-diindeno[1,2-<i>a</i>:1',2'-<i>c</i>]fluorene-5,10,15-tricarboxylate
 0.167-hydrate
;
_journal_coeditor_code           BH2320
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1
_journal_page_last               o2
_journal_paper_doi               10.1107/S1600536810049056
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C33 H24 O6, 0.17H2 O'
_chemical_formula_moiety         'C33 H24 O6, 0.17(H2 O)'
_chemical_formula_sum            'C33 H24.33 O6.17'
_chemical_formula_weight         519.61
_chemical_name_systematic
;
(5<i>SR</i>,10<i>SR</i>,15<i>SR</i>)-Trimethyl 5<i>H</i>,10<i>H</i>,15<i>H</i>-
diindeno[1,2-<i>a</i>:1',2'-<i>c</i>]fluorene-5,10,15-tricarboxylate
0.167-hydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 96.857(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8527(3)
_cell_length_b                   17.3848(5)
_cell_length_c                   12.6466(3)
_cell_measurement_reflns_used    7563
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      2.546
_cell_volume                     2587.28(12)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Nonius KappaCCD diffractometer with an Oxford Cryostreams Cryostream cooler'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14739
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1087
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.259
_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_constraints    0
_refine_ls_number_parameters     365
_refine_ls_number_reflns         7544
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0635P)^2^+1.4390P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1437
_reflns_number_gt                5513
_reflns_number_total             7544
_reflns_threshold_expression     I>2s\(I)
_cod_data_source_file            bh2320.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2228643
_cod_database_fobs_code          2228643