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_7050431
_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 O '
_chemical_formula_sum            'C12 H12 N2 O'
_chemical_formula_weight         200.24
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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                 91.87(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.468(3)
_cell_length_b                   7.214(2)
_cell_length_c                   15.603(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_volume                     2077.7(8)
_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       'Nonius CAD4'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.02179
_diffrn_orient_matrix_UB_12      -0.07015
_diffrn_orient_matrix_UB_13      0.04974
_diffrn_orient_matrix_UB_21      0.04299
_diffrn_orient_matrix_UB_22      -0.03091
_diffrn_orient_matrix_UB_23      -0.03463
_diffrn_orient_matrix_UB_31      0.02474
_diffrn_orient_matrix_UB_32      0.11550
_diffrn_orient_matrix_UB_33      0.02094
_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  0.05050
_diffrn_reflns_av_sigmaI/netI    0.125
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6672
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        6%
_diffrn_standards_interval_count '7200 s'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_meas      ?
_exptl_crystal_description       square
_exptl_crystal_F_000             848.00
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.48
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.809
_refine_ls_goodness_of_fit_ref   2.810
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1057
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0490
_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) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0610
_refine_ls_wR_factor_ref         0.0610
_reflns_number_gt                1057
_reflns_number_total             6454
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            b207090a.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2077.7(7)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C12 H12 N2 O '
_cod_database_code               7050431