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_7052494
_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 Br N2 O '
_chemical_formula_sum            'C12 H11 Br N2 O'
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_cell_length_b                   7.4863(6)
_cell_length_c                   11.923(1)
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_cell_measurement_temperature    296.2
_cell_measurement_theta_max      21.3
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_cell_volume                     584.51(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
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_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       KappaCCD
_diffrn_measurement_method       '180 exposures from \f scans, \f = 1\%,'
_diffrn_orient_matrix_UB_11      0.00000
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_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        0.00
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_exptl_absorpt_coefficient_mu    '1.877 mm-1'
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_exptl_crystal_density_meas      ?
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_refine_ls_hydrogen_treatment    yes
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_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.1200
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'
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_cod_data_source_file            b207090a.txt
_cod_data_source_block           3
_cod_original_cell_volume        584.50(9)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C12 H11 Br N2 O '
_cod_database_code               7052494