Structure of <i>N</i>-(3-phthalimidooxypropyl)trifluoroacetamide
Van Meervelt, L.; Acta Crystallographica Section C 49 (1993) 624–626; doi:10.1107/S0108270192010473

data_2001921
_publ_section_title
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 Structure of <i>N</i>-(3-phthalimidooxypropyl)trifluoroacetamide
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_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              624
_journal_page_last               626
_journal_paper_doi               10.1107/S0108270192010473
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C13 H11 F3 N2 O4'
_chemical_formula_weight         316.2
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 111.210(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.800(2)
_cell_length_b                   4.9850(10)
_cell_length_c                   18.875(3)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    289
_cell_measurement_theta_max      38
_cell_measurement_theta_min      6
_cell_volume                     1385.9(4)
_diffrn_measurement_device       'Siemens P4-PC'
_diffrn_measurement_method       2\q/\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            1509
_diffrn_reflns_theta_max         50.45
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.188
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_description       needles
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.18
_refine_ls_goodness_of_fit_obs   1.16
_refine_ls_hydrogen_treatment    'H atoms: riding model, fixed U'
_refine_ls_number_parameters     199
_refine_ls_number_reflns         924
_refine_ls_R_factor_obs          0.0459
_refine_ls_shift/esd_max         0.203
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.008F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0506
_reflns_number_observed          924
_reflns_number_total             1444
_reflns_observed_criterion       F>4.0\s(F)
_cod_data_source_file            ab1028.cif
_cod_data_source_block           ab1028_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.008F^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)+0.008F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1386.0(3)
_cod_database_code               2001921