2',7'-Di-4-pyridylspiro[cyclopropane-1,9'-fluorene] hemihydrate
Wang, Zi-Xing; Lin, Hai-Yao; Lu, Ping; Acta Crystallographica Section E 62 (2006) o3013–o3014; doi:10.1107/S1600536806021842

data_2209711
_publ_section_title
;
 2',7'-Di-4-pyridylspiro[cyclopropane-1,9'-fluorene] hemihydrate
;
_journal_coeditor_code           XU2052
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3013
_journal_page_last               o3014
_journal_paper_doi               10.1107/S1600536806021842
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C25 H18 N2, H2 O'
_chemical_formula_moiety         'C25 H18 N2, H2 O'
_chemical_formula_sum            'C25 H19 N2 O0.5'
_chemical_formula_weight         355.44
_chemical_name_systematic
;
2',7'-Di-4-pyridylspiro[cyclopropane-1,9'-fluorene] hemihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 105.817(9)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   14.883(3)
_cell_length_b                   22.675(5)
_cell_length_c                   11.334(2)
_cell_measurement_reflns_used    23571
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3680.1(13)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    CrystalStructure
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            34544
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.29
_refine_ls_extinction_coef       'not measured'
_refine_ls_extinction_method     'not measured'
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     497
_refine_ls_number_reflns         8316
_refine_ls_R_factor_gt           0.040
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.072
_reflns_number_gt                4200
_reflns_number_total             8316
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            xu2052.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2209711
_cod_database_fobs_code          2209711