A Key Intermediate in the Synthesis of Pentamidine: 4,4'-[1,5-Pentanediylbis(oxy)]bisbenzonitrile
Ravikumar, K.; Mohan, K. C.; Roy, S.; Singh, A. K.; Acta Crystallographica Section C 52 (1996) 403–405; doi:10.1107/S0108270195011966

data_2004516
_publ_section_title
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 A Key Intermediate in the Synthesis of Pentamidine:
 4,4'-[1,5-Pentanediylbis(oxy)]bisbenzonitrile
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              403
_journal_page_last               405
_journal_paper_doi               10.1107/S0108270195011966
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C19 H18 N2 O2'
_chemical_formula_weight         306.36
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
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_cell_angle_alpha                90.
_cell_angle_beta                 96.95(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
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_cell_measurement_temperature    293
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_cell_volume                     1658.6(4)
_computing_cell_refinement       'P3 Diffractometer Program'
_computing_data_collection       'P3 Diffractometer Program (Siemens, 1991)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1991)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  'PARST (Nardelli, 1983)'
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_computing_structure_solution    SHELXTL-Plus
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_diffrn_reflns_av_R_equivalents  0.010
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     208
_refine_ls_number_reflns         1573
_refine_ls_R_factor_obs          0.043
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0061F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.049
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0061F^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) +
0.0061F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004516