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_7050432
_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 H12 N2 O1'
_chemical_formula_sum            'C12 H12 N2 O'
_chemical_formula_weight         200.24
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90.0(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.1248(7)
_cell_length_b                   17.625(2)
_cell_length_c                   11.9239(12)
_cell_measurement_reflns_used    7383
_cell_measurement_temperature    273.2
_cell_measurement_theta_max      21.36
_cell_measurement_theta_min      1.0
_cell_volume                     2127.8(4)
_computing_cell_refinement       'Nonius KappaCCD'
_computing_data_collection       'Nonius KappaCCD'
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 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      273.2
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  'graphite crystal'
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.5608
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_av_sigmaI/netI    0.135
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4510
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         21.35
_diffrn_reflns_theta_min         1.0
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.052mm-1
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             848.00
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.48
_refine_diff_density_max         0.00
_refine_diff_density_min         0.00
_refine_ls_extinction_coef       0.0000011(4)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1968)'
_refine_ls_goodness_of_fit_all   1.682
_refine_ls_goodness_of_fit_ref   1.680
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     173
_refine_ls_number_reflns         1504
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00010|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0530
_refine_ls_wR_factor_ref         0.0530
_reflns_number_gt                1504
_reflns_number_total             2756
_reflns_threshold_expression     I>2.00\s(I)
_cod_data_source_file            b207090a.txt
_cod_data_source_block           2
_cod_original_cell_volume        2127.9(3)
_cod_original_sg_symbol_H-M      'P b c a    '
_cod_original_formula_sum        'C12 H12 N2 O1'
_cod_database_code               7050432