Supramolecular synthesis of brick wall and honeycomb networks from the T-shaped molecule 5-nitrosalicylic acid
Senthil Kumar, V. S.; Nangia, Ashwini; Kirchner, Michael T.; Boese, Roland; New Journal of Chemistry 27 (2003) 224–; doi:10.1039/b209350b

data_7050462
_publ_section_title
;
 Supramolecular synthesis of brick wall and honeycomb networks from the
 T-shaped molecule 5-nitrosalicylic acid
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              224
_journal_paper_doi               10.1039/b209350b
_journal_volume                  27
_journal_year                    2003
_chemical_formula_sum            'C7 H5 N O5'
_chemical_formula_weight         183.12
_chemical_melting_point          501
_chemical_name_common            '5-Nitrosalicylic acid'
_chemical_name_systematic
; 
5-Nitrosalicylic acid 
;
_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_method           SHELXL-97
_cell_angle_alpha                62.449(2)
_cell_angle_beta                 75.388(2)
_cell_angle_gamma                81.657(3)
_cell_formula_units_Z            2
_cell_length_a                   5.2010(7)
_cell_length_b                   8.8753(13)
_cell_length_c                   9.2841(13)
_cell_measurement_reflns_used    3097
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.212
_cell_measurement_theta_min      2.531
_cell_volume                     367.47(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'PLATON (Spek, 1979-2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0139
_diffrn_reflns_av_sigmaI/netI    0.0139
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4525
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         4.30
_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.887195
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'brown t'
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             188
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1791
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1448P)^2^+0.0067P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1693
_refine_ls_wR_factor_ref         0.1802
_reflns_number_gt                1565
_reflns_number_total             1791
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b209350b.txt
_cod_data_source_block           MNSA
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '501 K' was changed to '501' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7050462