Structure of eltoprazine
Verdonk, M. L.; Kanters, J. A.; Kroon, J.; Acta Crystallographica Section C 48 (1992) 2271–2273; doi:10.1107/S0108270192008904

data_2000415
_publ_contact_author
;
Marcel L. Verdonk
Bijvoet Center for Biomolecular Research
Department of Crystal and Structural Chemistry
Utrecht University
Padualaan 8
3584 CH Utrecht
;
_publ_section_title
;
 Structure of eltoprazine
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2271
_journal_page_last               2273
_journal_paper_doi               10.1107/S0108270192008904
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C12 H17 N2 O2 1+,(Cl 1-)1'
_chemical_formula_sum            'C12 H17 Cl N2 O2'
_chemical_formula_weight         256.73
_chemical_name_systematic
;
1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine hydrochloride
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           'PLATON TABLE ACC option'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3150(10)
_cell_length_b                   7.941(2)
_cell_length_c                   21.393(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      18.01
_cell_measurement_theta_min      15.67
_cell_volume                     1242.7(4)
_computing_cell_refinement       'SET4 (de Boer, 1984)'
_computing_data_reduction        'HELENA (Spek, 1990a)'
_computing_molecular_graphics    'EUCLID (Spek, 1982)'
_computing_publication_material  'PLATON92 (Spek, 1990b)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       'Background-peak-background from \w/2\q scan'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.120
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2998
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         0.10
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_description       plate
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.48
_refine_ls_goodness_of_fit_obs   1.41
_refine_ls_hydrogen_treatment
;
No hydrogen parameters were refined except for an overall
displacement parameter
;
_refine_ls_matrix_type           full
_refine_ls_number_constraints    51
_refine_ls_number_parameters     171
_refine_ls_number_reflns         850
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.069
_refine_ls_shift/esd_max         0.091
_refine_ls_shift/esd_mean        0.025
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.063
_reflns_number_observed          850
_reflns_number_total             2639
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            ab1011.cif
_cod_data_source_block           eltoprazine
_cod_depositor_comments
;
 Removing duplicate rows from the ATOM_TYPE loop.

 Antanas Vaitkus,
 2018-08-07

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2018-08-07

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0004F^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)+0.0004F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C12 H17 N2 O2 Cl1'
_cod_database_code               2000415