Aluminium Cupferronate, [Al(C~6~H~5~N~2~O~2~)~3~]
Okabe, N.; Tamaki, K.; Suga, T.; Kohyama, Y.; Acta Crystallographica Section C 51 (1995) 1295–1297; doi:10.1107/S0108270195000102

data_2003701
_publ_section_title
;
 Aluminium Cupferronate, [Al(C~6~H~5~N~2~O~2~)~3~]
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1295
_journal_page_last               1297
_journal_paper_doi               10.1107/S0108270195000102
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
;Crystals were obtained by slow evaporation at room temperature of
solutions in 50% ethanol
;
_chemical_formula_moiety         '3C6 H5 N2 O2 , Al'
_chemical_formula_sum            'C18 H15 Al N6 O6'
_chemical_formula_weight         438.33
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 100.72(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.119(6)
_cell_length_b                   16.062(3)
_cell_length_c                   12.027(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      11.75
_cell_measurement_theta_min      10.15
_cell_volume                     2110.5(14)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5282
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0.92
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  55
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_meas      1.394(1)
_exptl_crystal_density_method    'flotation in CCl~4~/C~6~H~6~ '
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.65
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     280
_refine_ls_number_reflns         1987
_refine_ls_R_factor_obs          0.076
_refine_ls_shift/esd_max         0.016
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;                    sigma
w=4F~o~^2^/\s^2^(F~o~^2^)
;
_refine_ls_wR_factor_obs         0.067
_reflns_number_observed          1987
_reflns_number_total             5035
_reflns_observed_criterion       I>1.5\s(I)
_cod_data_source_file            mu1149.cif
_cod_data_source_block           mu1149a
_cod_original_cell_volume        2110.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003701