Two 2,3-Naphthalenic Schiff Bases
Fernández-G., J. M.; Rodríguez-Romero, A.; Panneerselvam, K.; Soriano-García, M.; Acta Crystallographica Section C 51 (1995) 1643–1646; doi:10.1107/S0108270195001417

data_2003827
_publ_section_title
;
 Two 2,3-Naphthalenic Schiff Bases
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1643
_journal_page_last               1646
_journal_paper_doi               10.1107/S0108270195001417
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
'recrystallized from an aqueous solution at room temperature'
_chemical_formula_moiety         'C18 H12 F3 N O'
_chemical_formula_sum            'C18 H12 F3 N O'
_chemical_formula_weight         315.29
_chemical_name_systematic
;
 3-[(2-benzotrifluoride)-2-hydroxy-3H-naphth-3-ylidene)methyl]aldamine
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   6.988(2)
_cell_length_b                   14.110(3)
_cell_length_c                   30.133(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      11.8
_cell_volume                     2971.1(12)
_computing_cell_refinement       'Nicolet P3/F diffractometer software'
_computing_data_collection       'Nicolet P3/F diffractometer software'
_computing_data_reduction        'Nicolet P3/F diffractometer software'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nicolet P3/F'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1872
_diffrn_reflns_theta_max         55.00
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.968
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.335
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.181
_refine_ls_goodness_of_fit_obs   1.212
_refine_ls_hydrogen_treatment    'All H atoms are refined isotropically'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         1872
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.181
_refine_ls_restrained_S_obs      1.212
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_obs          0.0554
_refine_ls_shift/esd_max         0.033
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w = 1/[\s^2^(F~o~^2^) + (0.0810P)^2^ + 0.9158P]
  where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1543
_refine_ls_wR_factor_obs         0.1497
_reflns_number_observed          1695
_reflns_number_total             1872
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            na1150.cif
_cod_data_source_block           I
_cod_original_cell_volume        2971.4(11)
_cod_database_code               2003827