Crystal engineering of neutral N-arylpyrimidinones and their HCl and HNO3 adducts with a C‒H⋯O supramolecular synthon. Implications for non-linear optics
; New Journal of Chemistry 25 (2001) 1520–; doi:10.1039/b104646m

data_7052520
_publ_section_title
;
 Crystal engineering of neutral N-arylpyrimidinones and their HCl and HNO3
 adducts with a C--H&#x22EF;O supramolecular synthon. Implications for
 non-linear optics
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1520
_journal_paper_doi               10.1039/b104646m
_journal_volume                  25
_journal_year                    2001
_chemical_formula_moiety         'C13 H15 Cl N2 O'
_chemical_formula_sum            'C13 H15 Cl N2 O'
_chemical_formula_weight         250.73
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_creation_date             2000-03-24
_audit_creation_method           'by teXsan for Windows v1.06'
_cell_angle_alpha                90
_cell_angle_beta                 105.59(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.3047(7)
_cell_length_b                   6.7669(6)
_cell_length_c                   13.444(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_volume                     640.09(13)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan for Windows 1.06 (MSC, 1997-1999)'
_computing_publication_material  'teXsan for Windows 1.06 (MSC, 1997-1999)'
_computing_structure_refinement  'teXsan for Windows 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      -0.07040
_diffrn_orient_matrix_UB_12      -0.02169
_diffrn_orient_matrix_UB_13      -0.07397
_diffrn_orient_matrix_UB_21      -0.11607
_diffrn_orient_matrix_UB_22      -0.03802
_diffrn_orient_matrix_UB_23      0.02147
_diffrn_orient_matrix_UB_31      -0.04208
_diffrn_orient_matrix_UB_32      0.14115
_diffrn_orient_matrix_UB_33      -0.00557
_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  0.02170
_diffrn_reflns_av_sigmaI/netI    0.042
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4953
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         33.0
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        0.74
_diffrn_standards_interval_count '7200 s'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.284
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_meas      ?
_exptl_crystal_description       NONE
_exptl_crystal_F_000             264.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   3.015
_refine_ls_goodness_of_fit_ref   3.020
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     132
_refine_ls_number_reflns         1448
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.0300
_refine_ls_shift/su_mean         0.0030
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00006|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0430
_refine_ls_wR_factor_ref         0.0430
_reflns_number_gt                1448
_reflns_number_total             2569
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            b104646m.txt
_cod_data_source_block           '_1Me.HCL________'
_cod_original_cell_volume        640.1(1)
_cod_original_sg_symbol_H-M      'P 21/m     '
_cod_database_code               7052520