Dimethylammonium bis(3-oxidonaphthalene-2-carboxylato)borate hemihydrate
Mustafa Tombul; Kutalmış Güven; Ingrid Svoboda; Acta Crystallographica Section E 64 (2008) o309–o310; doi:10.1107/S1600536807066810

data_2216879
_publ_section_title
;
 Dimethylammonium bis(3-oxidonaphthalene-2-carboxylato)borate
 hemihydrate
;
_journal_coeditor_code           AT2517
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o309
_journal_page_last               o310
_journal_paper_doi               10.1107/S1600536807066810
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C2 H8 N + , C22 H12 B O6 - , 0.5H2 O'
_chemical_formula_moiety         'C2 H8 N + , C22 H12 B O6 - , 0.5H2 O'
_chemical_formula_sum            'C24 H21 B N O6.5'
_chemical_formula_weight         438.24
_chemical_name_systematic
;
Dimethylammonium bis(3-oxidonaphthalene-2-carboxylato)borate hemihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 112.628(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.011(3)
_cell_length_b                   9.7740(10)
_cell_length_c                   14.7420(10)
_cell_measurement_reflns_used    2075
_cell_measurement_temperature    303(2)
_cell_measurement_theta_max      21.119
_cell_measurement_theta_min      2.490
_cell_volume                     4257.4(7)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2006).
;
_computing_publication_material  'publCIF (Westrip, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      303(2)
_diffrn_detector_area_resol_mean 8.4012
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer with a Sapphire CCD detector
;
_diffrn_measurement_method
;
Rotation method data acquisition using \w and \f
;
_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  0.0792
_diffrn_reflns_av_sigmaI/netI    0.1284
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16173
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.981
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
[absorption correction using a multifaceted crystal
model based on expressions derived (Clark & Reid, 1995)]
;
_exptl_crystal_colour            'light yellow '
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rod shape'
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4321
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.2506
_refine_ls_R_factor_gt           0.0928
_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^)+(0.0247P)^2^+7.7951P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1521
_reflns_number_gt                1708
_reflns_number_total             4321
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2517.cif
_cod_data_source_block           I
_cod_original_cell_volume        4257.2(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C24 H21 B1 N1 O6.5'
_cod_database_code               2216879
_cod_database_fobs_code          2216879