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_7052498
_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         'C12 H11 N3 O3 '
_chemical_formula_sum            'C12 H11 N3 O3'
_chemical_formula_weight         245.24
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_symmetry_cell_setting           triclinic
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                102.33(1)
_cell_angle_beta                 103.28(5)
_cell_angle_gamma                96.74(5)
_cell_formula_units_Z            2
_cell_length_a                   7.126(6)
_cell_length_b                   7.635(1)
_cell_length_c                   11.337(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      13.4
_cell_measurement_theta_min      7.4
_cell_volume                     577.4(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan for Windows (MSC, 1997)'
_computing_publication_material  'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'teXsan for Windows (MSC, 1997)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1993)
;
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       \w-2\q
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_diffrn_radiation_detector       'scintillation counter'
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_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_reduction_process 'Lp corrections applied'
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_diffrn_standards_decay_%        -2.99
_diffrn_standards_interval_count '7200 s'
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_exptl_absorpt_coefficient_mu    '0.104 mm-1'
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
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_exptl_crystal_density_meas      ?
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_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0570
_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) + 0.00010|Fo|^2^]'
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_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            b207090a.txt
_cod_data_source_block           7
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C12 H11 N3 O3 '
_cod_database_code               7052498