4-(9-Fluorenoxy)-2-phenylphthalazin-1(2<i>H</i>)-one
Bausch, M. J.; Robinson, P. D.; Gong, Y.; Acta Crystallographica Section C 53 (1997) 517–519; doi:10.1107/S0108270196015156

data_2006059
_publ_section_title
;
 4-(9-Fluorenoxy)-2-phenylphthalazin-1(2<i>H</i>)-one
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              517
_journal_page_last               519
_journal_paper_doi               10.1107/S0108270196015156
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C27 H18 N2 O2'
_chemical_formula_weight         402.43
_chemical_name_systematic
;
2-Phenyl-4-(9'-fluorenoxy)-1(2H)-phthalazinone
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                100.677(15)
_cell_angle_beta                 102.334(12)
_cell_angle_gamma                111.728(14)
_cell_formula_units_Z            2
_cell_length_a                   10.1662(16)
_cell_length_b                   12.404(3)
_cell_length_c                   9.0923(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      11.9
_cell_measurement_theta_min      10.3
_cell_volume                     995.4(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1996)
;
_computing_data_reduction
;
TEXSAN PROCESS (Molecular Structure Corporation, 1995)
;
_computing_molecular_graphics    'TEXSAN ORTEP  (Johnson, 1965)'
_computing_publication_material  'TEXSAN, SHELXL93, and PLATON (Spek, 1990)'
_computing_structure_refinement  'TEXSAN LS and SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'TEXSAN SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Rigaku AFC-5S diffractometer'
_diffrn_measurement_method       '\w scans (rate 8\% min^-1^ in \w)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         x-ray_tube
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0158
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3730
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        -0.5
_diffrn_standards_interval_count 150
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_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  1.0
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.3428(4)
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'irregular fragment'
_exptl_crystal_F_000             420.0
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.151
_refine_diff_density_min         -0.145
_refine_ls_extinction_coef       0.0109(18)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.022
_refine_ls_goodness_of_fit_obs   1.091
_refine_ls_hydrogen_treatment    'H atoms riding (C-H 0.93-0.98 \%A)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3510
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_restrained_S_obs      1.091
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_obs          0.0350
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0433P)^2^+0.1290P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1097
_refine_ls_wR_factor_obs         0.0863
_reflns_number_observed          2052
_reflns_number_total             3511
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            fg1251.cif
_cod_data_source_block           default
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0433P)^2^+0.1290P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0433P)^2^+0.1290P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        995.4(3)
_cod_database_code               2006059