Fenamate Cocrystals with 4,4′-Bipyridine: Structural and Thermodynamic Aspects
Surov, Artem O.; Simagina, Anna A.; Manin, Nikolay G.; Kuzmina, Lyudmila G.; Churakov, Andrei V.; Perlovich, German L.; Crystal Growth & Design 15 (2015) 228–; doi:10.1021/cg5012633

data_4512413
_publ_section_title
;
 Fenamate Cocrystals with 4,4&#x2032;-Bipyridine: Structural and
 Thermodynamic Aspects
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              228
_journal_paper_doi               10.1021/cg5012633
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         '2(C14 H10 F3 N O2), C10 H8 N2'
_chemical_formula_sum            'C38 H28 F6 N4 O4'
_chemical_formula_weight         718.64
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.632(2)
_cell_angle_beta                 81.353(2)
_cell_angle_gamma                71.679(2)
_cell_formula_units_Z            3
_cell_length_a                   9.8384(11)
_cell_length_b                   10.3962(11)
_cell_length_c                   25.015(3)
_cell_measurement_reflns_used    2634
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.853
_cell_measurement_theta_min      2.187
_cell_volume                     2398.4(5)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       \w
_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  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            19730
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         0.82
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_T_max  0.9964
_exptl_absorpt_correction_T_min  0.9761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1110
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         8504
_refine_ls_number_restraints     216
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_gt           0.0583
_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^)+(0.0734P)^2^+0.7120P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1669
_reflns_number_gt                4724
_reflns_number_total             8504
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cg5012633_si_002.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 4512412--4512416.cif.'
_cod_original_cell_volume        2398.3(5)
_cod_database_code               4512413