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_7052519
_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_compound_source        'Local laboratory'
_chemical_formula_moiety         'C12 H13 Cl N2 O '
_chemical_formula_sum            'C12 H13 Cl N2 O'
_chemical_formula_weight         236.70
_space_group_IT_number           31
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      31
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_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            2
_cell_length_a                   6.801(1)
_cell_length_b                   12.199(1)
_cell_length_c                   7.327(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      14.0
_cell_measurement_theta_min      10.0
_cell_volume                     607.89(13)
_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       CAD4
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.00890
_diffrn_orient_matrix_UB_12      -0.07677
_diffrn_orient_matrix_UB_13      0.04710
_diffrn_orient_matrix_UB_21      -0.14332
_diffrn_orient_matrix_UB_22      -0.01065
_diffrn_orient_matrix_UB_23      -0.02477
_diffrn_orient_matrix_UB_31      0.03157
_diffrn_orient_matrix_UB_32      -0.02669
_diffrn_orient_matrix_UB_33      -0.12568
_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  0.014
_diffrn_reflns_av_sigmaI/netI    0.020
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2150
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         32.96
_diffrn_reflns_theta_min         3.34
_diffrn_standards_decay_%        -0.32
_diffrn_standards_interval_count '7200 s'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.294
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_meas      ?
_exptl_crystal_description       NONE
_exptl_crystal_F_000             248.00
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.008
_refine_ls_goodness_of_fit_ref   2.010
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     90
_refine_ls_number_reflns         1105
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0400
_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) + 0.00040|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0520
_refine_ls_wR_factor_ref         0.0520
_reflns_number_gt                1105
_reflns_number_total             1654
_reflns_threshold_expression     I>2.50\s(I)
_cod_data_source_file            b104646m.txt
_cod_data_source_block           '_1H.HCl____'
_cod_depositor_comments
;
 Changing the values of the '_geom_angle_atom_site_label_1',
 '_geom_angle_atom_site_label_2', '_geom_angle_atom_site_label_3' and
 '_geom_bond_atom_site_label_1' data items to match those of the
 '_atom_site_label' data item in order to relate data from different loops.

 Antanas Vaitkus,
 2017-03-04

The following automatic conversions were performed:
data name '_geom_bond_atom_site_label_D' replaced with
'_geom_hbond_atom_site_label_D' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_bond_atom_site_label_H' replaced with
'_geom_hbond_atom_site_label_H' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_atom_site_label_a' replaced with
'_geom_hbond_atom_site_label_A' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_bond_distance_DH' replaced with '_geom_hbond_distance_DH'
as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_distance_HA' replaced with
'_geom_hbond_distance_HA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_distance_DA' replaced with
'_geom_hbond_distance_DA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_angle_DHA' replaced with '_geom_hbond_angle_DHA' as
specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_site_symmetry_A' replaced with
'_geom_hbond_site_symmetry_A' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 5005 2017-03-03 11:38:54Z antanas 
;
_cod_original_cell_volume        607.9(1)
_cod_original_sg_symbol_H-M      'P m n 21   '
_cod_original_formula_sum        'C12 H13 Cl N2 O '
_cod_database_code               7052519