Dihydroxyacetone (DHA) monomer complexes with CaBr~2~ and CdCl~2~
Ślepokura, Katarzyna; Lis, Tadeusz; Acta Crystallographica Section C 64 (2008) m127–m133; doi:10.1107/S0108270108002527

data_2016510
_publ_section_title
;
 Dihydroxyacetone (DHA) monomer complexes with CaBr~2~ and CdCl~2~
;
_journal_coeditor_code           SK3189
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m127
_journal_page_last               m133
_journal_paper_doi               10.1107/S0108270108002527
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ca2 (C3 H6 O3)2 (H2 O)8] Br4'
_chemical_formula_moiety         'C6 H28 Ca2 O14 4+ , 4Br -'
_chemical_formula_sum            'C6 H28 Br4 Ca2 O14'
_chemical_formula_weight         724.08
_chemical_name_common
'tetrahydrated calcium bromide complex of dihydroxyacetone'
_chemical_name_systematic
;
bis(\m-dihydroxyacetone)bis[tetraaquacalcium(II)] tetrabromide
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.73(3)
_cell_angle_beta                 100.01(3)
_cell_angle_gamma                92.84(3)
_cell_formula_units_Z            2
_cell_length_a                   9.225(2)
_cell_length_b                   9.143(2)
_cell_length_c                   14.504(3)
_cell_measurement_temperature    100(2)
_cell_volume                     1202.9(5)
_computing_cell_refinement
'CrysAlis RED in KM-4 CCD Software (Oxford Diffraction, 2004)'
_computing_data_collection
'CrysAlis CCD in KM-4 CCD Software (Oxford Diffraction, 2004)'
_computing_data_reduction
'CrysAlis RED in KM-4 CCD Software (Oxford Diffraction, 2004)'
_computing_molecular_graphics    'XP in SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type
'Kuma KM4 \k-geometry diffractometer with Sapphire CCD camera'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18605
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    7.169
_exptl_absorpt_correction_T_max  0.283
_exptl_absorpt_correction_T_min  0.100
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'(CrysAlis RED in KM-4 CCD Software; Oxford Diffraction, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.999
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.51
_refine_ls_extinction_coef       0.0042(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         6788
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0262
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0226P)^2^+1.5084P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0543
_refine_ls_wR_factor_ref         0.0566
_reflns_number_gt                5914
_reflns_number_total             6788
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3189.cif
_cod_data_source_block           2e
_cod_database_code               2016510
_cod_database_fobs_code          2016510