Structural Studies of a Series of Organic Non-Linear Optical Materials
Cole, J. C.; Cole, J. M.; Cross, G. H.; Farsari, M.; Howard, J. A. K.; Szablewski, M.; Acta Crystallographica Section B 53 (1997) 812–821; doi:10.1107/S010876819601525X

data_2101910
_publ_section_title
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 Structural Studies of a Series of Organic Non-Linear Optical Materials
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              812
_journal_page_last               821
_journal_paper_doi               10.1107/S010876819601525X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C18 H15 N5'
_chemical_formula_weight         301.35
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                91.45(4)
_cell_angle_beta                 96.93(4)
_cell_angle_gamma                118.03(4)
_cell_formula_units_Z            2
_cell_length_a                   7.615(4)
_cell_length_b                   7.962(4)
_cell_length_c                   14.740(4)
_cell_measurement_reflns_used    51
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      13.1
_cell_measurement_theta_min      10.3
_cell_volume                     779.7(7)
_computing_cell_refinement       'AFC/MSC (MSC, 1989)'
_computing_data_collection       'AFC/MSC (MSC, 1989)'
_computing_data_reduction        'Texsan Version 5.1 (MSC, 1989)'
_computing_molecular_graphics    SHELXTL-PLUS
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       'AFC6S Rigaku diffractometer'
_diffrn_measurement_method       '\w scans'
_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  0.0090
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3847
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.80
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 147
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'metallic green'
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_description       'square plate'
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_refine_diff_density_max         .280
_refine_diff_density_min         -.183
_refine_ls_extinction_coef       0.027(4)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.031
_refine_ls_goodness_of_fit_obs   1.063
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3589
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_restrained_S_obs      1.063
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_obs          0.0381
_refine_ls_shift/esd_max         -0.054
_refine_ls_shift/esd_mean        0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0552P)^2^+0.1687P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1158
_refine_ls_wR_factor_obs         0.1009
_reflns_number_observed          2641
_reflns_number_total             3590
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            an0521.cif
_cod_data_source_block           V
_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^)+(0.0552P)^2^+0.1687P] 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^)+(0.0552P)^2^+0.1687P] 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_cell_volume        779.7(6)
_cod_database_code               2101910