<i>N</i>,<i>N</i>'-(Pyridine-2,6-diyl)bis(naphthalenedicarboximide) trifluoroacetic acid monohydrate
Kovalevsky, A. Yu.; Shishkin, O. V.; Ponomarev, I. I.; Acta Crystallographica Section C 55 (1999) 1914–1915; doi:10.1107/S0108270199009385

data_2009091
_publ_section_title
;
 <i>N</i>,<i>N</i>'-(Pyridine-2,6-diyl)bis(naphthalenedicarboximide)
 trifluoroacetic acid monohydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1914
_journal_page_last               1915
_journal_paper_doi               10.1107/S0108270199009385
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C29 H15 N3 O4 , C2 HF3 O2 , H2 O'
_chemical_formula_sum            'C62 H36 F6 N6 O14'
_chemical_formula_weight         601.49
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                82.04(3)
_cell_angle_beta                 72.31(4)
_cell_angle_gamma                87.45(4)
_cell_formula_units_Z            4
_cell_length_a                   12.984(7)
_cell_length_b                   13.034(5)
_cell_length_c                   16.749(8)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     2674(2)
_computing_cell_refinement       P3
_computing_data_collection       'P3 (Siemens, 1989a)'
_computing_data_reduction        'XDISK (Siemens, 1989b)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1994)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Syntex P21 /PC'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_sigmaI/netI    0.1896
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9781
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.29
_diffrn_standards_decay_%        5
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.81
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.883
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         9322
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.892
_refine_ls_restrained_S_obs      1.154
_refine_ls_R_factor_all          0.1918
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/esd_mean        0.004
_refine_ls_shift/su_max          0.027
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0920P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1796
_refine_ls_wR_factor_ref         0.1777
_reflns_number_gt                4276
_reflns_number_total             9325
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            bm1342.cif
_cod_data_source_block           impyr
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0920P)^2^] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0920P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2674.(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2009091