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_7052495
_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 H10 F N2 O '
_chemical_formula_sum            'C12 H10 F N2 O'
_chemical_formula_weight         217.22
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0475(10)
_cell_length_b                   7.438(3)
_cell_length_c                   20.763(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      11.0
_cell_measurement_theta_min      9.3
_cell_volume                     1088.4(5)
_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      0.01467
_diffrn_orient_matrix_UB_12      0.03276
_diffrn_orient_matrix_UB_13      0.04643
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_diffrn_orient_matrix_UB_22      -0.00839
_diffrn_orient_matrix_UB_23      -0.00437
_diffrn_orient_matrix_UB_31      0.00541
_diffrn_orient_matrix_UB_32      0.13012
_diffrn_orient_matrix_UB_33      -0.01205
_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  0.05210
_diffrn_reflns_av_sigmaI/netI    0.079
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            2148
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        -4.31
_diffrn_standards_interval_count 7200s
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    '0.098 mm-1'
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             452.00
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.35
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_refine_diff_density_max         0.39
_refine_diff_density_min         -0.44
_refine_ls_extinction_coef       0.000000347
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   2.097
_refine_ls_goodness_of_fit_ref   2.100
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     94
_refine_ls_number_reflns         707
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0870
_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) + 0.00031|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0710
_refine_ls_wR_factor_ref         0.0710
_reflns_number_gt                707
_reflns_number_total             1164
_reflns_threshold_expression     I>0.50\s(I)
_cod_data_source_file            b207090a.txt
_cod_data_source_block           4
_cod_original_cell_volume        1088.4(4)
_cod_original_sg_symbol_H-M      'P n m a    '
_cod_original_formula_sum        'C12 H10 F N2 O '
_cod_database_code               7052495