2-Nitrophenyl Phenoxyformate, C~13~H~9~NO~5~
Bryant, Jnr, G. L.; King, Jnr, J. A.; Acta Crystallographica Section C 51 (1995) 1141–1143; doi:10.1107/S0108270194010449

data_2003534
_publ_section_title
;
 2-Nitrophenyl Phenoxyformate, C~13~H~9~NO~5~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1141
_journal_page_last               1143
_journal_paper_doi               10.1107/S0108270194010449
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C13 H9 N O5'
_chemical_formula_sum            'C13 H9 N O5'
_chemical_formula_weight         259.2
_chemical_name_systematic
;
2-Nitrophenyl Phenoxyformate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.27(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.445(3)
_cell_length_b                   5.767(1)
_cell_length_c                   28.603(5)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    213.9
_cell_measurement_theta_max      20.545
_cell_measurement_theta_min      3.13
_cell_volume                     2382.7(8)
_computing_cell_refinement       SHELXTL-Plus
_computing_data_collection       'SHELXTL-Plus (Sheldick, 1987)'
_computing_data_reduction        SHELXTL-Plus
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  Manual
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    SHELXTL-Plus
_diffrn_ambient_temperature      213.9
_diffrn_measurement_device       'Siemens R3mV upgrade of Nicolet P3F'
_diffrn_measurement_method       Wycoff
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Copper K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            3181
_diffrn_reflns_theta_max         52.5
_diffrn_reflns_theta_min         1.75
_diffrn_standards_interval_count 47
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.917
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_description       needles
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.91
_refine_ls_hydrogen_treatment    anisotropic
_refine_ls_matrix_type           full-matrix
_refine_ls_number_parameters     343
_refine_ls_number_reflns         2025
_refine_ls_R_factor_all          .0902
_refine_ls_R_factor_obs          .066
_refine_ls_shift/esd_max         0.016
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1007
_refine_ls_wR_factor_obs         .087
_reflns_number_observed          2025
_reflns_number_total             2693
_reflns_observed_criterion       F>2.0\s(F)
_cod_data_source_file            cr1151.cif
_cod_data_source_block           C13H9NO5
_cod_depositor_comments
;
 Changing the space group from 'P 1' to '-P 2yn' after consulting the
 original publication. All related space group information was changed
 accordingly.

 Antanas Vaitkus,
 2017-07-04

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0F^2^]' 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^(F)+0.0F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2382.8(8)
_cod_original_sg_symbol_Hall     '-P 2yn'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003534