The crystal structure of N,N′-(4,4′-oxydibenzyl)-bisisonicotinamide 3.5 hydrate, C24H24N4O6
Brito, Iván; Cárdenas, Alejandro; Bolte, Michael; Zeitschrift für Kristallographie - New Crystal Structures 232 (2017) 257–259; doi:10.1515/ncrs-2016-0230

data_8106502
_publ_section_title
;
 The crystal structure of
 N,N&#x2032;-(4,4&#x2032;-oxydibenzyl)-bisisonicotinamide 3.5 hydrate,
 C24H24N4O6
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              257
_journal_page_last               259
_journal_paper_doi               10.1515/ncrs-2016-0230
_journal_volume                  232
_journal_year                    2017
_chemical_formula_moiety         'C24 H18 N4 O3, 3(H2 O)'
_chemical_formula_sum            'C24 H24 N4 O6'
_chemical_formula_weight         464.47
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 116.836(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.9759(19)
_cell_length_b                   14.0764(13)
_cell_length_c                   19.2072(19)
_cell_measurement_reflns_used    11924
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.19
_cell_measurement_theta_min      3.12
_cell_volume                     4577.9(8)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)[4]'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)[4]'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)[4]'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2015)[3]'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2015)[3]'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2015)[3]'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_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  0.0919
_diffrn_reflns_av_sigmaI/netI    0.1095
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23704
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.67
_diffrn_reflns_theta_min         3.15
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.9883
_exptl_absorpt_correction_T_min  0.9739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995) [6]'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         8564
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1437
_refine_ls_R_factor_gt           0.0773
_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^)+(0.0752P)^2^+2.9916P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1820
_refine_ls_wR_factor_ref         0.2060
_reflns_number_gt                4818
_reflns_number_total             8564
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            suppl_ncrs-2016-0230_suppl.cif
_cod_data_source_block           ib36
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               8106502