Supramolecular synthons in phenol?isonicotinamide adducts
Vishweshwar, Peddy; Nangia, Ashwini; Lynch, Vincent M.; CrystEngComm 5 (2003) 164–; doi:10.1039/b304078j

data_7204664
_publ_section_title
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 Supramolecular synthons in phenol?isonicotinamide adducts
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              164
_journal_paper_doi               10.1039/b304078j
_journal_volume                  5
_journal_year                    2003
_chemical_formula_moiety         '2(C6 H6 N2 O), C6 H6 O3, 2(H2 O)'
_chemical_formula_sum            'C18 H22 N4 O7'
_chemical_formula_weight         406.40
_chemical_melting_point          417
_chemical_name_common
'1:2 molecular complex of phloroglucinol and isonicotinamide dihydrate'
_chemical_name_systematic
; 
1:2 molecular complex of phloroglucinol and isonicotinamide dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.1886(6)
_cell_angle_beta                 97.4790(6)
_cell_angle_gamma                105.7701(7)
_cell_formula_units_Z            2
_cell_length_a                   7.4967(1)
_cell_length_b                   8.8748(1)
_cell_length_c                   15.2793(3)
_cell_measurement_reflns_used    4275
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.91
_cell_volume                     961.50(3)
_computing_cell_refinement       'DENZO-SMN (Z. Otwinowski and W. Minor, 1997)'
_computing_data_collection       'Collect data collection software, Nonius 1998'
_computing_data_reduction        'SCALEPACK (Z. Otwinowski and W. Minor, 1997)'
_computing_molecular_graphics    'PLUTON (Spek, 1992)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal focus for the X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0137
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6903
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.91
_diffrn_standards_decay_%        'less than 1'
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Lathes
_exptl_crystal_F_000             428
_exptl_crystal_preparation       Acetone
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         4275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0481P)^2^+0.2279P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.0988
_reflns_number_gt                3583
_reflns_number_total             4275
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b304078j.txt
_cod_data_source_block           pgin
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '417 K' was changed to '417' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
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_cod_database_code               7204664