1,1-Dimethyl-5-phenyl-1,2,5-triazapentadienium picrate
Blake, Alexander J.; Gould, Robert O.; Irving, Iain A.; McNab, Hamish; Acta Crystallographica Section C 50 (1994) 1499–1501; doi:10.1107/S0108270194003355

data_2010032
_publ_section_title
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 1,1-Dimethyl-5-phenyl-1,2,5-triazapentadienium picrate
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_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1499
_journal_page_last               1501
_journal_paper_doi               10.1107/S0108270194003355
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C10 H14 N3 1+ , C6 H2 N3 O7 1-'
_chemical_formula_sum            'C16 H16 N6 O7'
_chemical_formula_weight         404.35
_chemical_melting_point          212-214\%C(dec.)
_chemical_name_systematic
;
1,1,-dimethyl-5-phenyl-1,2,5-triazapentadienium picrate
;
_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                80.066(6)
_cell_angle_beta                 108.617(9)
_cell_angle_gamma                95.533(8)
_cell_formula_units_Z            2
_cell_length_a                   12.7783(15)
_cell_length_b                   9.5867(12)
_cell_length_c                   8.2046(12)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      12
_cell_volume                     937.3(2)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1988)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1992)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Stoe Stadi-4'
_diffrn_measurement_method       '\w-2\q 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  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2932
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.115
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_description       column
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.312
_refine_ls_extinction_coef       0.004(5)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.073
_refine_ls_goodness_of_fit_obs   1.170
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         2456
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_restrained_S_obs      1.170
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_obs          0.0656
_refine_ls_shift/esd_max         0.234
_refine_ls_shift/esd_mean        0.032
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(F~o~^2^)+(0.1178P)^2^ +0.6363P] where
P = (F~o~^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.2165
_refine_ls_wR_factor_obs         0.1871
_reflns_number_observed          1679
_reflns_number_total             2458
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            ha1111.cif
_cod_data_source_block           nccnnm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_database_code               2010032