2-Chloroethyl 4-nitrobenzoate
Wu, Hao; Xie, Min-Hao; Zou, Pei; Liu, Ya-Ling; He, Yong-Jun; Acta Crystallographica Section E 66 (2010) o2708–; doi:10.1107/S1600536810038742

data_2228125
_publ_section_title
;
 2-Chloroethyl 4-nitrobenzoate
;
_journal_coeditor_code           XU5038
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2708
_journal_paper_doi               10.1107/S1600536810038742
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C9 H8 Cl N O4'
_chemical_formula_moiety         'C9 H8 Cl N O4'
_chemical_formula_sum            'C9 H8 Cl N O4'
_chemical_formula_weight         229.61
_chemical_name_systematic
;
2-Chloroethyl 4-nitrobenzoate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.441(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   4.9404(10)
_cell_length_b                   21.618(5)
_cell_length_c                   18.325(4)
_cell_measurement_reflns_used    5688
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.04
_cell_volume                     1957.1(7)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 2004)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 2004)'
_computing_data_reduction        'RAPID-AUTO (Rigaku, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku SPIDER'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
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_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18618
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.383
_exptl_absorpt_correction_T_max  0.9274
_exptl_absorpt_correction_T_min  0.8620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
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_refine_diff_density_min         -0.233
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4466
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0342
_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^)+(0.0441P)^2^+0.6800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0840
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_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5038.cif
_cod_data_source_block           I
_cod_original_cell_volume        1957.0(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2228125
_cod_database_fobs_code          2228125