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_7050463
_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_moiety         "'C9 H9 N O6'"
_chemical_formula_sum            'C9 H9 N O6'
_chemical_formula_weight         227.17
_chemical_melting_point          497
_chemical_name_common
;
Dioxane solvate of 5-Nitrosalicylic acid
;
_chemical_name_systematic
; 
Dioxane solvate of 5-Nitrosalicylic acid 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.79(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.3656(11)
_cell_length_b                   22.995(5)
_cell_length_c                   7.9984(16)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10
_cell_measurement_theta_min      1.5
_cell_volume                     986.8(4)
_computing_cell_refinement       'CAD4 Data Collection Software'
_computing_data_collection       'CAD4 Data Collection Software'
_computing_data_reduction        'XTAL 3.5'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2602
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.131
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.134
_refine_diff_density_min         -0.136
_refine_diff_density_rms         0.030
_refine_ls_extinction_coef       0.042(4)
_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_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2371
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0302P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                1359
_reflns_number_total             2371
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b209350b.txt
_cod_data_source_block           mnsa.dioxane
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '497 K' was changed to '497' - 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_cell_volume        986.8(3)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7050463