<i>N</i>,<i>N</i>'-Bis(3-methoxyphenyl)-1,8:4,5-naphthalenetetracarboximide‒trifluoroacetic acid‒phenol (1/2.5/0.5)
Kovalevsky, A.Yu.; Shishkin, O. V.; Ponomarev, I.I.; Shishkina, S. V.; Acta Crystallographica Section C 55 (1999) 1911–1913; doi:10.1107/S010827019900949X

data_2009094
_publ_section_title
;<i>N</i>,<i>N</i>'-Bis(3-methoxyphenyl)-1,8:4,5-naphthalenetetracarboximide--trifluoroacetic
 acid--phenol (1/2.5/0.5)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1911
_journal_page_last               1913
_journal_paper_doi               10.1107/S010827019900949X
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C28 H18 N2 O6 , 2.5C2 H F3 O2 , 0.5C6 H6 O'
_chemical_formula_structural
'C28 H18 O6 N2, 2.5(C2 H1 O2 F3), 0.5(C6 H6 O)'
_chemical_formula_sum            'C36 H23.5 F7.5 N2 O11.5'
_chemical_formula_weight         810.58
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.83(3)
_cell_angle_beta                 99.90(3)
_cell_angle_gamma                90.42(3)
_cell_formula_units_Z            1
_cell_length_a                   8.905(4)
_cell_length_b                   9.497(3)
_cell_length_c                   10.321(5)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     857.8(6)
_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      153(2)
_diffrn_measurement_device       'Siemens P3/PC'
_diffrn_measurement_method       '\q/2\q 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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4291
_diffrn_reflns_theta_max         28.06
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        10
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark-yellow
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             413
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.80
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.13
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         3984
_refine_ls_R_factor_gt           0.0887
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.14P)^2^+1.64P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.236
_reflns_number_gt                2886
_reflns_number_total             4026
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            bm1349.cif
_cod_data_source_block           I
_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^)+(0.14P)^2^+1.64P] 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^)+(0.14P)^2^+1.64P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2009094