Experimental and Theoretical Insights into Molecular and Solid-State Properties of Isomeric Bis(salicylaldehydes).
Durka, Krzysztof; Górski, Bartosz; Błocki, Krzysztof; Urban, Mateusz; Woźniak, Krzysztof; Barbasiewicz, Michał; Luliński, Sergiusz; The journal of physical chemistry. A 123 (2019) 8674–8689; doi:10.1021/acs.jpca.9b07360

data_1552736
_publ_section_title
;
 Experimental and Theoretical Insights into Molecular and Solid-State
 Properties of Isomeric Bis(salicylaldehydes).
;
_journal_issue                   40
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              8674
_journal_page_last               8689
_journal_paper_doi               10.1021/acs.jpca.9b07360
_journal_volume                  123
_journal_year                    2019
_chemical_formula_moiety         'C12 H8 O4'
_chemical_formula_sum            'C12 H8 O4'
_chemical_formula_weight         216.18
_chemical_melting_point          153
_chemical_name_systematic
;
 1,5-bis(methoxymethoxy)naphthalene-2,6-dicarboxaldehyde 
;
_space_group_crystal_system      monoclinic
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_atom_sites_solution_hydrogens   mixed
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
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_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.723
_diffrn_reflns_theta_min         3.583
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_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82785
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.019
_exptl_crystal_size_mid          0.014
_exptl_crystal_size_min          0.011
_refine_diff_density_max         0.282
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_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1937
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0624P)^2^+0.7638P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1196
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_reflns_number_gt                1865
_reflns_number_total             1937
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp9b07360_si_002.cif
_cod_data_source_block           5
_cod_original_cell_volume        917.7(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1552736
_shelxl_version_number           2013-4
_shelx_res_checksum              84709
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