(3-Nitrophenyl)methanediyl diacetate
Mohammadi Ziarani, Ghodsi; Abbasi, Alireza; Badiei, Alireza; Ghorbi, Shima; Shahjafari, Fatemeh; Acta Crystallographica Section E 64 (2008) o16–o16; doi:10.1107/S1600536807060990

data_2217216
_publ_section_title
;
 (3-Nitrophenyl)methanediyl diacetate
;
_journal_coeditor_code           NG2384
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o16
_journal_page_last               o16
_journal_paper_doi               10.1107/S1600536807060990
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C11 H11 N O6'
_chemical_formula_moiety         'C11 H11 N O6'
_chemical_formula_sum            'C11 H11 N O6'
_chemical_formula_weight         253.21
_chemical_name_systematic
;
(3-Nitrophenyl)methanediyl diacetate
;
_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                109.094(11)
_cell_angle_beta                 98.031(10)
_cell_angle_gamma                99.963(10)
_cell_formula_units_Z            2
_cell_length_a                   7.8959(9)
_cell_length_b                   8.4779(10)
_cell_length_c                   9.7788(13)
_cell_measurement_reflns_used    1543
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      3.5
_cell_volume                     595.55(14)
_computing_cell_refinement       'IPDS Software (Stoe & Cie, 1997)'
_computing_data_collection       'IPDS Software (Stoe & Cie, 1997)'
_computing_data_reduction        'IPDS Software (Stoe & Cie, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'Area detector - phi oscillation'
_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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3869
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         3.76
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'block shape'
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.143
_refine_ls_extinction_coef       0.100(9)
_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   0.912
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2149
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.912
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0364
_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^)+(0.0565P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.0977
_reflns_number_gt                1224
_reflns_number_total             2149
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2384.cif
_cod_data_source_block           I
_cod_original_cell_volume        595.55(13)
_cod_database_code               2217216
_cod_database_fobs_code          2217216