Quantitative analysis of hydrogen bonding and atomic thermal motion in the organic non-linear optical material DCNP using X-ray and neutron diffraction
Cole, Jacqueline M.; Wilson, Chick C.; Howard, Judith A. K.; Cruickshank, Frank R.; Acta Crystallographica Section B 56 (2000) 1085–1093; doi:10.1107/S0108768100008855

data_2102191
_publ_section_title
;
 Quantitative analysis of hydrogen bonding and atomic thermal motion in
 the organic non-linear optical material DCNP using X-ray and neutron
 diffraction
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1085
_journal_page_last               1093
_journal_paper_doi               10.1107/S0108768100008855
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C13 H10 N4'
_chemical_formula_weight         222.00
_chemical_name_common            DCNP
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.11(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.571(2)
_cell_length_b                   12.258(3)
_cell_length_c                   7.868(2)
_cell_measurement_temperature    100(2)
_cell_volume                     1116.0(4)
_computing_cell_refinement       'Local ISIS program'
_computing_data_collection       'Local ISIS program'
_computing_data_reduction        'Local ISIS program'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1995)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    none
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       'SXD at ISIS, UK'
_diffrn_measurement_method       'Laue diffraction'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Pulsed neutrons at ISIS, UK'
_diffrn_radiation_wavelength     'Variable (Time of flight)'
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            7808
_diffrn_reflns_theta_max         77.95
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu
'Variable because time-of-flight (absorption changes with wavelength)'
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   '(Wilson, 1997)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    none
_exptl_crystal_description       'Pointed needle'
_exptl_crystal_F_000             388
_exptl_crystal_size_max          7
_exptl_crystal_size_mid          3
_exptl_crystal_size_min          2
_refine_diff_density_max         2.224
_refine_diff_density_min         -1.463
_refine_diff_density_rms         0.340
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(999)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   4.016
_refine_ls_goodness_of_fit_ref   4.016
_refine_ls_hydrogen_treatment    'All parameters refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         1863
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      5.212
_refine_ls_restrained_S_obs      4.013
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0731
_refine_ls_shift/esd_mean        0.003
_refine_ls_shift/su_max          0.024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1073
_refine_ls_wR_factor_ref         0.0832
_reflns_number_gt                1863
_reflns_number_total             1867
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ha0196.cif
_cod_data_source_block           100Ndcnp
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[\s^2^(Fo^2^)] where
P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               2102191
_cod_database_fobs_code          2102191