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_2102187
_publ_section_title
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 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         222.25
_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                 90.018(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5945(3)
_cell_length_b                   12.2912(4)
_cell_length_c                   7.8944(2)
_cell_measurement_temperature    90(2)
_cell_volume                     1125.03(5)
_computing_cell_refinement
'SMART (Siemens Analytical X-ray Instruments, 1995)'
_computing_data_collection
'SMART (Siemens Analytical X-ray Instruments, 1995)'
_computing_data_reduction
'SAINT (Siemens Analytical X-ray Instruments, 1995)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1995)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measurement_device       'Siemens SMART-CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3921
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    none
_exptl_crystal_description       irregular
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_refine_diff_density_max         .152
_refine_diff_density_min         -.155
_refine_diff_density_rms         .034
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -2.39(236)
_refine_ls_extinction_coef       0.0045(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.158
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    'xyz and U~iso~ refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2028
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.162
_refine_ls_restrained_S_obs      1.117
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0274P)^2^+0.5936P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0850
_refine_ls_wR_factor_ref         0.0787
_reflns_number_gt                1893
_reflns_number_total             2029
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ha0196.cif
_cod_data_source_block           90dcnp
_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^)+(0.0274P)^2^+0.5936P] 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^)+(0.0274P)^2^+0.5936P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_sg_symbol_H-M      Cc
_cod_database_code               2102187
_cod_database_fobs_code          2102187