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_7215725
_publ_section_title
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 Ex situ and in situ monitoring of the syntheses of thermochromic Schiff
 bases
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_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         'C21 H19 N O2'
_chemical_formula_sum            'C21 H19 N O2'
_chemical_formula_weight         317.37
_chemical_melting_point          404(1)
_chemical_name_common            2-(benzhydrylimino-methyl)-6-methoxy-phenol
_chemical_name_systematic        2-(benzhydrylimino-methyl)-6-methoxy-phenol
_chemical_properties_physical    thermochromic
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-09-19 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.535(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6407(8)
_cell_length_b                   12.0666(9)
_cell_length_c                   12.0964(8)
_cell_measurement_temperature    293(2)
_cell_volume                     1698.5(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.898
_diffrn_measured_fraction_theta_max 0.898
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7718
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         4.77
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type
'Oxford Diffraction Xcalibur Kappa CCD X-ray diffractometer'
_exptl_absorpt_coefficient_mu    0.080
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             672
_exptl_crystal_recrystallization_method 'evaporation of ethanol'
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3332
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0503P)^2^+0.8287P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1312
_reflns_number_gt                2571
_reflns_number_total             3332
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42583e2.cif
_cod_data_source_block           7LT
_cod_depositor_comments
;
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_sg_symbol_H-M      'P 21/c'
_cod_database_code               7215725