Structure of the benzo-15-crown-5–3,5-dinitrobenzoic acid–water (1/1/1) complex
Schouten, A.; Kanters, J. A.; Poonia, N. S.; Acta Crystallographica Section C 49 (1993) 1376–1378; doi:10.1107/S010827019201357X

data_2001545
_publ_contact_author
;
     A. Schouten
     Department of Crystal and Structural Chemistry
     Bijvoet Center for Biomolecular Research
     University of Utrecht
     Padualaan 8
     3584 CH Utrecht, The Netherlands.
;
_publ_section_title
;
 Structure of the benzo-15-crown-5--3,5-dinitrobenzoic acid--water
 (1/1/1) complex
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1376
_journal_page_last               1378
_journal_paper_doi               10.1107/S010827019201357X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C7 H4 N2 O6, C14 H20 O5, H2 O'
_chemical_formula_sum            'C21 H26 N2 O12'
_chemical_formula_weight         498.44
_chemical_melting_point          373.0(5)
_chemical_name_systematic
;
(3,5-dinitrobenzoic acid)(benzo-15-crown-5)monohydrate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           'PLATON_TABLE_ACC option'
_cell_angle_alpha                90
_cell_angle_beta                 106.916(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.0711(4)
_cell_length_b                   15.0900(10)
_cell_length_c                   11.1925(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    100
_cell_measurement_theta_max      17.51
_cell_measurement_theta_min      10.62
_cell_volume                     1142.60(12)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection       'CAD4 software (Enraf-Nonius, 1985)'
_computing_data_reduction        'HELENA (Spek, 1990)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  'Zr filter'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_av_sigmaI/netI    0.0198
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_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6772
_diffrn_reflns_theta_max         30.26
_diffrn_reflns_theta_min         1.35
_diffrn_standards_decay_%        2.3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_description       rod
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.78
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_refine_ls_abs_structure_details
;
;
_refine_ls_extinction_coef       0.0016
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_refine_ls_R_factor_obs          0.0332
_refine_ls_shift/esd_max         0.037
_refine_ls_shift/esd_mean        0.0050
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0297
_reflns_number_observed          2992
_reflns_number_total             3413
_reflns_observed_criterion       >2.5sigma(I)
_cod_data_source_file            ha1021.cif
_cod_data_source_block           default
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F)]' 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)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2001545