Structural aspects and properties of salt and inclusion compounds of 8-hydroxyquinoline based amides
Karmakar, Anirban; Sarma, Rupam J.; Baruah, Jubaraj B.; CrystEngComm 9 (2007) 379–; doi:10.1039/b700701a

data_7202706
_publ_section_title
;
 Structural aspects and properties of salt and inclusion compounds of
 8-hydroxyquinoline based amides
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              379
_journal_paper_doi               10.1039/b700701a
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C44 H42 N4 O6'
_chemical_formula_weight         722.82
_space_group_IT_number           2
_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                114.290(4)
_cell_angle_beta                 99.137(4)
_cell_angle_gamma                96.136(4)
_cell_formula_units_Z            1
_cell_length_a                   7.528(2)
_cell_length_b                   11.516(3)
_cell_length_c                   12.334(3)
_cell_measurement_temperature    296(2)
_cell_volume                     944.5(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.929
_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  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8512
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         7.61
_exptl_absorpt_coefficient_mu    0.085
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             382
_refine_diff_density_max         0.173
_refine_diff_density_min         -0.153
_refine_diff_density_rms         0.025
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4332
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0456
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1604
_reflns_number_gt                2845
_reflns_number_total             4332
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b700701a.txt
_cod_data_source_block           dmahq
_cod_original_cell_volume        944.4(4)
_cod_database_code               7202706