A hydrogen-bonded `trimer' of two symmetric dipyridones
Maverick, Emily F.; Wash, Paul L.; Lightner, David A.; Acta Crystallographica Section C 57 (2001) 284–285; doi:10.1107/S0108270100015523

data_2011795
_publ_section_title
;
 A hydrogen-bonded `trimer' of two symmetric dipyridones
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              284
_journal_page_last               285
_journal_paper_doi               10.1107/S0108270100015523
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C12 H8 N2 O2, 2/3(CH4 O)'
_chemical_formula_sum            'C12.66667 H10.66667 N2 O2.66667'
_chemical_formula_weight         233.57
_chemical_name_systematic
;
 3,3'-(1,2-Ethynediyl)bis-2(1H)-pyridinone (I) and
6,6'-(1,2-Ethynediyl)bis-2(1H)-pyridinone
;
_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                69.70(2)
_cell_angle_beta                 75.01(2)
_cell_angle_gamma                86.653(15)
_cell_formula_units_Z            3
_cell_length_a                   7.334(4)
_cell_length_b                   10.791(6)
_cell_length_c                   11.543(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    156
_cell_measurement_theta_max      10.3
_cell_measurement_theta_min      4.9
_cell_volume                     827.1(8)
_computing_cell_refinement       'LEAST (UCLA, 1984)'
_computing_data_collection       'COLLECT (UCLA, 1984)'
_computing_data_reduction        'REDUCE (UCLA, 1984)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1995)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      156(2)
_diffrn_measurement_device_type  'Picker Diffractometer (Crystal Logic)'
_diffrn_measurement_method       'profile data from \q/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed  tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71070
_diffrn_reflns_av_R_equivalents  .0000
_diffrn_reflns_av_sigmaI/netI    .0864
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4819
_diffrn_reflns_reduction_process 'modified Lehmann-Larsen algorithm'
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .101
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_meas      ?
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             366
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .30
_refine_diff_density_max         .326
_refine_diff_density_min         -.350
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         4816
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .134
_refine_ls_R_factor_gt           .051
_refine_ls_shift/su_max          -.002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0540P)^2^+0.4326P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .176
_reflns_number_gt                2561
_reflns_number_total             4819
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1297.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0540P)^2^+0.4326P] 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^)+(0.0540P)^2^+0.4326P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

2019-10-25
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        827.2(8)
_cod_original_sg_symbol_H-M      P_-1
_cod_original_formula_moiety     '0.5C12 H8 N2 O2, C12 H8 N2 O2, CH4 O'
_cod_original_formula_sum        'C19 H16 N3 O4'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     350.35
_cod_database_code               2011795