Experimental electron density study of ethylene oxide at 100K
Grabowsky, Simon; Weber, Manuela; Buschmann, Jürgen; Luger, Peter; Acta Crystallographica Section B 64 (2008) 397–400; doi:10.1107/S0108768108010197

data_2104132
_publ_contact_author
;
  Prof. Dr. Peter Luger
  Freie Universitaet Berlin
  Institut fuer Chemie und Biochemie
  Kristallographie
  Fabeckstr. 36a
  14195 Berlin
  Germany
;
_publ_section_title
;
 Experimental electron density study of ethylene oxide at 100K
;
_journal_coeditor_code           BS5059
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              397
_journal_page_last               400
_journal_paper_doi               10.1107/S0108768108010197
_journal_volume                  64
_journal_year                    2008
_chemical_formula_moiety         'C2 H4 O'
_chemical_formula_sum            'C2 H4 O'
_chemical_formula_weight         44.05
_chemical_name_common            'epoxide or oxirane'
_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
_cell_angle_alpha                90
_cell_angle_beta                 100.37(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.633(5)
_cell_length_b                   8.4000(10)
_cell_length_c                   6.577(3)
_cell_measurement_reflns_used    4382
_cell_measurement_temperature    100
_cell_measurement_theta_max      45.0
_cell_measurement_theta_min      3.98
_cell_volume                     251.8(3)
_computing_molecular_graphics    'XD (Volkov et al., 2006)'
_computing_publication_material  'XD (Volkov et al., 2006)'
_computing_structure_refinement  'XD (Volkov et al., 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'point detector'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71068
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4382
_diffrn_reflns_theta_full        45.0
_diffrn_reflns_theta_max         45.00
_diffrn_reflns_theta_min         3.98
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             96
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.157
_refine_diff_density_min         -0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.327
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.056
_refine_ls_R_factor_gt           0.030
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
calc w1 = 1/[s^2^(Fo)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.046
_reflns_number_gt                1424
_reflns_number_total             2081
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            bs5059.cif
_cod_data_source_block           ETOX
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2104132
_cod_database_fobs_code          2104132