Experimental and Theoretical Study of Aromaticity Effects in the Solid State Architecture on Squaric Acid Derivatives
Prohens, Rafel; Portell, Anna; Font-Bardia, Mercè; Bauzá, Antonio; Frontera, Antonio; Crystal Growth & Design 14 (2014) 2578–; doi:10.1021/cg500264k

data_4510466
_publ_section_title
;
 Experimental and Theoretical Study of Aromaticity Effects in the Solid
 State Architecture on Squaric Acid Derivatives
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2578
_journal_paper_doi               10.1021/cg500264k
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C11 H8 N O3, C7 H10 N, 0.5(H2 O)'
_chemical_formula_sum            'C18 H19 N2 O3.5'
_chemical_formula_weight         319.35
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
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_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_c                   29.282(10)
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_cell_measurement_theta_min      3
_cell_volume                     7019(9)
_computing_cell_refinement       'AUTOMAR (Claudio Klein, 2007)'
_computing_data_collection       'MARXDS (Claudio Klein, 2005)'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.885
_diffrn_measured_fraction_theta_max 0.666
_diffrn_measurement_device_type  'MAR345 with image plate detector'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_max 0.666
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_diffrn_reflns_limit_h_min       -34
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_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -44
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_diffrn_reflns_point_group_measured_fraction_full 0.885
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_diffrn_reflns_theta_max         32.583
_diffrn_reflns_theta_min         1.391
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   empirical
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_exptl_crystal_colour            colourless
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_exptl_crystal_description       plates
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_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         8532
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.1908
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0581P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1639
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3249
_reflns_number_total             8532
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           ANQM37B_Compound_6
_cod_depositor_comments
'Adding full bibliography for 4510466--4510471.cif.'
_cod_original_cell_volume        7018(10)
_cod_database_code               4510466
_shelxl_version_number           2012-9
_shelx_res_checksum              60408
_shelx_hkl_checksum              60695