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_7052518
_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         'C12 H12 Cl N3 O4'
_chemical_formula_sum            'C12 H12 Cl N3 O4'
_chemical_formula_weight         297.70
_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'
_audit_creation_date             2000-03-24
_audit_creation_method           'by teXsan for Windows v1.06'
_audit_update_record
;
?
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.880(3)
_cell_length_b                   6.348(1)
_cell_length_c                   8.102(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_volume                     1382.5(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction
'teXsan for Windows vers. 1.06 (MSC, 1997-1999)'
_computing_publication_material
'teXsan for Windows vers.1.06(MSC, 1997-1999)'
_computing_structure_refinement
'teXsan for Windows vers.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      0.03271
_diffrn_orient_matrix_UB_12      -0.00392
_diffrn_orient_matrix_UB_13      0.05872
_diffrn_orient_matrix_UB_21      -0.01747
_diffrn_orient_matrix_UB_22      0.01965
_diffrn_orient_matrix_UB_23      0.10789
_diffrn_orient_matrix_UB_31      -0.00303
_diffrn_orient_matrix_UB_32      -0.15625
_diffrn_orient_matrix_UB_33      0.01208
_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  0.06650
_diffrn_reflns_av_sigmaI/netI    0.134
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4354
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        0.21
_diffrn_standards_interval_count '7200 s'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.292
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_meas      ?
_exptl_crystal_description       NONE
_exptl_crystal_F_000             616.00
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.895
_refine_ls_goodness_of_fit_ref   2.900
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     115
_refine_ls_number_reflns         759
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0590
_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) + 0.00010|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0630
_refine_ls_wR_factor_ref         0.0630
_reflns_number_gt                759
_reflns_number_total             2694
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            b104646m.txt
_cod_data_source_block           '_1Cl.HNO3_______________'
_cod_original_sg_symbol_H-M      'P n m a    '
_cod_database_code               7052518