Persistent CH···π Interactions in Mefenamic Acid Complexes with Cyclic and Acyclic Amines
Fonari, Marina S.; Ganin, Eduard V.; Vologzhanina, Anna V.; Antipin, Mikhail Yu.; Kravtsov, Victor Ch.; Crystal Growth & Design 10 (2010) 3647–; doi:10.1021/cg100518b

data_4501825
_publ_section_title
;
 Persistent CH&#x00B7;&#x00B7;&#x00B7;\p Interactions in Mefenamic Acid
 Complexes with Cyclic and Acyclic Amines
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3647
_journal_paper_doi               10.1021/cg100518b
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C4 H12 N2, 2(C15 H14 N O2), 4(H2 O)'
_chemical_formula_sum            'C34 H48 N4 O8'
_chemical_formula_weight         640.76
_chemical_name_common
; 
Piperazinediium bis(mefenamate) tetrahydrate
;
_chemical_name_systematic
; 
Piperazinediium bis{2-[(2,3-dimethylphenyl)amino]benzoate} 
tetrahydrate
;
_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                85.995(2)
_cell_angle_beta                 83.245(2)
_cell_angle_gamma                65.812(2)
_cell_formula_units_Z            1
_cell_length_a                   6.9297(8)
_cell_length_b                   7.1741(8)
_cell_length_c                   18.621(2)
_cell_measurement_temperature    100(2)
_cell_volume                     838.36(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_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  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6659
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3121
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0408
_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^)+(0.0749P)^2^+0.1226P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1171
_reflns_number_gt                2565
_reflns_number_total             3121
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100518b_si_001.cif
_cod_data_source_block           mefensad
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        838.37(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4501825