Hydrogen-Bonded Chains in 4,4'-Dihydroxybenzophenone–4,4'-Bipyridyl (1/1) and Chains of Rings in 1,3,5-Trihydroxybenzene–4,4'-Bipyridyl (2/3)
Coupar, P. I.; Ferguson, G.; Glidewell, C.; Acta Crystallographica Section C 52 (1996) 2524–2528; doi:10.1107/S0108270196008669

data_2005459
_publ_section_title
;
 Hydrogen-Bonded Chains in 4,4'-Dihydroxybenzophenone--4,4'-Bipyridyl
 (1/1) and Chains of Rings in 1,3,5-Trihydroxybenzene--4,4'-Bipyridyl
 (2/3)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2524
_journal_page_last               2528
_journal_paper_doi               10.1107/S0108270196008669
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         '2C6 H6 O3 , 3C10 H8 N2'
_chemical_formula_sum            'C42 H36 N6 O6'
_chemical_formula_weight         720.77
_chemical_name_systematic
;
1,3,5-Trihydroxybenzene--4,4'-Bipyridyl (2/3)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 117.18(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.716(5)
_cell_length_b                   13.765(5)
_cell_length_c                   17.782(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(1)
_cell_measurement_theta_max      12.43
_cell_measurement_theta_min      6.45
_cell_volume                     3639.8(19)
_computing_cell_refinement       'SET4 and CELDIM (Enraf-Nonius, 1992)'
_computing_data_collection       'CAD4 (Enraf-Nonius, 1992)'
_computing_data_reduction
'DATRD2 in NRCVAX94 (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976), NRCVAX94, PLATON and PLUTON (Spek 1995b)'
_computing_publication_material
'NRCVAX94, SHELXL93  and WordPerfect macro PREPCIF'
_computing_structure_refinement  'NRCVAX94 and SHELXL93'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_av_sigmaI/netI    0.1749
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3505
_diffrn_reflns_theta_max         20
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        6.1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  1.0
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.905
_refine_ls_goodness_of_fit_obs   1.486
_refine_ls_hydrogen_treatment    'H atoms riding (C-H 0.93, O-H 0.82\%A)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         3361
_refine_ls_number_restraints     642
_refine_ls_restrained_S_all      0.870
_refine_ls_restrained_S_obs      1.147
_refine_ls_R_factor_all          0.2379
_refine_ls_R_factor_obs          0.0769
_refine_ls_shift/esd_max         0.007
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0610P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1875
_refine_ls_wR_factor_obs         0.1428
_reflns_number_observed          1093
_reflns_number_total             3361
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            ab1404.cif
_cod_data_source_block           II
_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^)+(0.0610P)^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^)+(0.0610P)^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        3639.9(17)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2005459