2-[(8-Hydroxyquinolinyl)methylene]hydrazinecarboxamide: expanding the coordination sphere of 8-hydroxyquinoline for coordination of rare-earth metal(iii) ions
Albrecht, Markus; Osetska, Olga; Fröhlich, Roland; Dalton Transactions  (2005) 3757–; doi:10.1039/b507621h

data_7008778
_publ_section_title
;
 2-[(8-Hydroxyquinolinyl)methylene]hydrazinecarboxamide: expanding the
 coordination sphere of 8-hydroxyquinoline for coordination of
 rare-earth metal(iii) ions
;
_journal_issue                   23
_journal_name_full               'Dalton Transactions'
_journal_page_first              3757
_journal_paper_doi               10.1039/b507621h
_journal_year                    2005
_chemical_formula_sum            'C12 H15 Cl N4 O3'
_chemical_formula_weight         298.73
_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   'at N from difmap, other geom'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.16(1)
_cell_angle_beta                 91.99(1)
_cell_angle_gamma                103.48(1)
_cell_formula_units_Z            2
_cell_length_a                   6.625(1)
_cell_length_b                   8.080(1)
_cell_length_c                   12.955(1)
_cell_measurement_temperature    198(2)
_cell_volume                     673.22(14)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SCHAKAL (Keller, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.075
_diffrn_reflns_av_sigmaI/netI    0.0614
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7086
_diffrn_reflns_theta_full        26.30
_diffrn_reflns_theta_max         26.30
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    0.297
_exptl_absorpt_correction_T_max  0.9911
_exptl_absorpt_correction_T_min  0.8655
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995 & 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.156
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.602
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         2718
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.602
_refine_ls_R_factor_all          0.1306
_refine_ls_R_factor_gt           0.1014
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2423
_refine_ls_wR_factor_ref         0.2543
_reflns_number_gt                1874
_reflns_number_total             2718
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b507621h.txt
_cod_data_source_block           fro3131
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7008778