Structure of (<i>E</i>)-1-(4-methoxyphenyl)-2-nitropropene
Boys, D.; Manríquez, V.; Cassels, B. K.; Acta Crystallographica Section C 49 (1993) 387–388; doi:10.1107/S0108270192009193

data_2002008
_publ_section_title
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 Structure of (<i>E</i>)-1-(4-methoxyphenyl)-2-nitropropene
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              387
_journal_page_last               388
_journal_paper_doi               10.1107/S0108270192009193
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C10 H11 N O3'
_chemical_formula_weight         193.2
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3870(10)
_cell_length_b                   10.719(2)
_cell_length_c                   12.325(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      11.0
_cell_measurement_theta_min      3.3
_cell_volume                     975.9(3)
_computing_structure_refinement  'Please specify (reference)'
_computing_structure_solution    'Please specify (reference)'
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       2\q-\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2064
_diffrn_reflns_theta_max         'Please give'
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.9543
_exptl_absorpt_correction_type   Empirical?
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_description       Parallelepiped
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.11
_refine_diff_density_min         -0.19
_refine_ls_goodness_of_fit_obs   0.99
_refine_ls_hydrogen_treatment
;
Riding model, C-H 0.96 \%A, free isotropic U; methyl H atoms
located from \DF map, refined isotropically
;
_refine_ls_number_parameters     156
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.030
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [\s^2^(F)+0.0024F^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.055
_reflns_number_observed          879
_reflns_number_total             1027
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            cd1007.cif
_cod_data_source_block           cd1007_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '[\s^2^(F)+0.0024F^2^]^-1^' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
[\s^2^(F)+0.0024F^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_formula_sum        'C10 H11 N1 O3'
_cod_database_code               2002008