The solid- and solution-state structures of 2-nitrosopyridine and its 3- and 4-methyl derivatives
Gowenlock, Brian G.; Maidment, Mark J.; Orrell, Keith G.; Šik, Vladimir; Mele, Giuseppe; Vasapollo, Giuseppe; Hursthouse, Michael B.; Abdul Malik, K. M.; Journal of the Chemical Society, Perkin Transactions 2  (2000) 2280–; doi:10.1039/b004270f

data_7213378
_publ_section_title
;
 The solid- and solution-state structures of 2-nitrosopyridine and its 3-
 and 4-methyl derivatives
;
_journal_issue                   11
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              2280
_journal_paper_doi               10.1039/b004270f
_journal_year                    2000
_chemical_formula_sum            'C10 H8 N4 O2'
_chemical_formula_weight         216.2
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2000-05-31T10:52:47-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                99.17(3)
_cell_angle_beta                 95.29(4)
_cell_angle_gamma                106.630(16)
_cell_formula_units_Z            2
_cell_length_a                   6.231(2)
_cell_length_b                   8.198(3)
_cell_length_c                   10.300(4)
_cell_measurement_temperature    293(2)
_cell_volume                     492.4(3)
_computing_cell_refinement       MADNESS
_computing_data_collection       MADNESS
_computing_data_reduction        'MADNESS, ABSURD'
_computing_structure_refinement  'SHELXL-96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS-96 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf Nonius FAST TV area detector'
_diffrn_measurement_method       'phi and kappa scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.2015
_diffrn_reflns_av_unetI/netI     0.1563
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2035
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        na
_diffrn_standards_interval_count na
_diffrn_standards_interval_time  na
_diffrn_standards_number         na
_exptl_absorpt_coefficient_mu    0.107
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_F_000             224
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.775
_refine_ls_goodness_of_fit_gt    0.947
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         1351
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.775
_refine_ls_restrained_S_gt       0.947
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.34
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0399P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.126
_refine_ls_wR_factor_gt          0.1203
_reflns_number_gt                887
_reflns_number_total             1351
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b004270fsup1.cif
_cod_data_source_block           s92
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0399P)^2^+0.0000P] 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^)+(0.0399P)^2^+0.0000P] 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      P-1
_cod_database_code               7213378