Ex situ and in situ monitoring of the syntheses of thermochromic Schiff bases
Zbačnik, M.; Kaitner, B.; CrystEngComm 16 (2014) 4162–; doi:10.1039/c3ce42583e

data_7215722
_publ_section_title
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 Ex situ and in situ monitoring of the syntheses of thermochromic Schiff
 bases
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              4162
_journal_paper_doi               10.1039/c3ce42583e
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C18 H15 N O2'
_chemical_formula_sum            'C18 H15 N O2'
_chemical_formula_weight         277.31
_chemical_melting_point          369(1)
_chemical_name_common
2-methoxy-6-(naphthalene-1-yliminomethyl)-phenol
_chemical_name_systematic
2-methoxy-6-(naphthalene-1-yliminomethyl)-phenol
_chemical_properties_physical    thermochromic
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_audit_update_record
;
2013-05-10 # Formatted by publCIF
;
_cell_angle_alpha                69.620(2)
_cell_angle_beta                 80.598(2)
_cell_angle_gamma                70.170(3)
_cell_formula_units_Z            8
_cell_length_a                   12.3034(4)
_cell_length_b                   15.4060(5)
_cell_length_c                   16.9536(4)
_cell_measurement_temperature    298(2)
_cell_volume                     2829.99(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28122
_diffrn_reflns_theta_full        67.49
_diffrn_reflns_theta_max         67.49
_diffrn_reflns_theta_min         3.21
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Xcalibur, Ruby'
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1168
_exptl_crystal_recrystallization_method 'evaporation of acetonitrile (RT)'
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.159
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     773
_refine_ls_number_reflns         10182
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0756P)^2^+0.2291P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1284
_reflns_number_gt                8945
_reflns_number_total             10182
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42583e2.cif
_cod_data_source_block           3aRT
_cod_depositor_comments
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The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
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_cod_original_cell_volume        2829.99(15)
_cod_database_code               7215722