Crystal structure of [propane-1,3-diylbis(piperidine-4,1-diyl)]bis[(pyridin-4-yl)methanone]–isophthalic acid (1/1)
Murray, Nathan H.; Biros, Shannon M.; LaDuca, Robert L.; Acta Crystallographica Section E 70 (2014) 298–300; doi:10.1107/S1600536814021679

data_2240040
_publ_section_title
;
 Crystal structure of
 [propane-1,3-diylbis(piperidine-4,1-diyl)]bis[(pyridin-4-yl)methanone]--isophthalic
 acid (1/1)
;
_journal_coeditor_code           HG5409
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              298
_journal_page_last               300
_journal_paper_doi               10.1107/S1600536814021679
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C25 H32 N4 O2, C8 H6 O4'
_chemical_formula_moiety         'C25 H32 N4 O2, C8 H6 O4'
_chemical_formula_sum            'C33 H38 N4 O6'
_chemical_formula_weight         586.67
_chemical_name_systematic
'[Propane-1,3-diylbis(piperidine-4,1-diyl)]bis[(pyridin-4-yl)methanone]--isophthalic acid (1/1)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.296(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.5224(14)
_cell_length_b                   15.216(3)
_cell_length_c                   29.934(6)
_cell_measurement_reflns_used    5411
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.372
_cell_measurement_theta_min      2.446
_cell_volume                     2962.4(10)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
<i>CrystalMaker</i> (Palmer, 2007)
;
_computing_publication_material
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            24167
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.44
_diffrn_reflns_theta_min         1.91
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.428
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.119
_refine_diff_density_max         0.179
_refine_diff_density_min         -0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         5459
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+0.0804P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.1096
_reflns_number_gt                3315
_reflns_number_total             5459
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            hg5409sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2962.5(11)
_cod_database_code               2240040
_cod_database_fobs_code          2240040