Crystal engineering of two-dimensional polar layer structures: hydrogen bond networks in some N-meta-phenylpyrimidinones
George, Sumod; Nangia, Ashwini; Bagieu-Beucher, Muriel; Masse, René; Nicoud, Jean-François; New Journal of Chemistry 27 (2003) 568–; doi:10.1039/b207090a

data_7052499
_publ_section_title
;
 Crystal engineering of two-dimensional polar layer structures:
 hydrogen bond networks in some N-meta-phenylpyrimidinones
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              568
_journal_paper_doi               10.1039/b207090a
_journal_volume                  27
_journal_year                    2003
_chemical_formula_moiety         'C13 H14 N2 O2 '
_chemical_formula_sum            'C13 H14 N2 O2'
_chemical_formula_weight         230.27
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 111.81(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.324(4)
_cell_length_b                   7.2771(9)
_cell_length_c                   16.929(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      12.0
_cell_measurement_theta_min      10.0
_cell_volume                     2439.0(13)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction
'teXsan for Windows version 1.06 (MSC, 1997-1999)'
_computing_publication_material
'teXsan for Windows version 1.06 (MSC, 1997-1999)'
_computing_structure_refinement
'teXsan for Windows version 1.06 (MSC, 1997-1999)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1994)
;
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.00043
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_diffrn_orient_matrix_UB_13      -0.00445
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_diffrn_orient_matrix_UB_31      -0.00737
_diffrn_orient_matrix_UB_32      -0.00997
_diffrn_orient_matrix_UB_33      -0.06173
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.02040
_diffrn_reflns_av_sigmaI/netI    0.068
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3249
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        -3.1
_diffrn_standards_interval_count 7200s
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    '0.086 mm-1'
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
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_exptl_crystal_density_meas      ?
_exptl_crystal_description       rectangle
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_exptl_crystal_size_mid          0.32
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_refine_diff_density_max         0.14
_refine_diff_density_min         -0.14
_refine_ls_extinction_coef       0.0000011(2)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   2.003
_refine_ls_goodness_of_fit_ref   2.000
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     155
_refine_ls_number_reflns         1437
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00024|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0550
_refine_ls_wR_factor_ref         0.0550
_reflns_number_gt                1437
_reflns_number_total             3148
_reflns_threshold_expression     I>1.00\s(I)
_cod_data_source_file            b207090a.txt
_cod_data_source_block           8
_cod_original_cell_volume        2439.0(11)
_cod_original_sg_symbol_H-M      'C 2/c      '
_cod_original_formula_sum        'C13 H14 N2 O2 '
_cod_database_code               7052499