Ammonium 2,7-dimethyl-5-bora-1,4,6,9-tetroxaspiro[4.4]nonane-3,8-dionate (ammonium borodilactate)
Angeli Mary, P. A; Dhanuskodi, S; Thamotharan, S; Parthasarathi, V; Acta Crystallographica Section E 58 (2002) o45–o47; doi:10.1107/S160053680102102X

data_2200876
_publ_section_title
;
 Ammonium
 2,7-dimethyl-5-bora-1,4,6,9-tetroxaspiro[4.4]nonane-3,8-dionate
 (ammonium borodilactate)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o45
_journal_page_last               o47
_journal_paper_doi               10.1107/S160053680102102X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C6 H12 B N O6'
_chemical_formula_sum            'C6 H12 B N O6'
_chemical_formula_weight         204.98
_chemical_name_systematic
;
Ammonium 2,7-dimethyl-5-bora-1,4,6,9-tetroxaspiro[4.4]nonane-3,8-dionate
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3254(11)
_cell_length_b                   11.9482(15)
_cell_length_c                   8.5578(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      20
_cell_volume                     953.53(19)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1997)'
_computing_publication_material
'SHELXL97, PARST (Nardelli, 1983) and PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  .021
_diffrn_reflns_av_sigmaI/netI    .0106
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            988
_diffrn_reflns_theta_full        69.72
_diffrn_reflns_theta_max         69.72
_diffrn_reflns_theta_min         6.02
_diffrn_standards_decay_%        neglegible
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.085
_exptl_absorpt_correction_T_max  .909
_exptl_absorpt_correction_T_min  .854
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al.,  1968)'
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_meas      1.41
_exptl_crystal_density_method    'floatation method'
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             432
_exptl_crystal_size_max          .15
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .09
_refine_diff_density_max         .17
_refine_diff_density_min         -.12
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .06(19)
_refine_ls_extinction_coef       .027(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         871
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          .027
_refine_ls_R_factor_gt           .026
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .103
_refine_ls_wR_factor_ref         .103
_reflns_number_gt                870
_reflns_number_total             871
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6086.cif
_cod_data_source_block           I
_cod_database_code               2200876
_cod_database_fobs_code          2200876