Interplay between hydrogen bonding and metal coordination in alkali metal tartrates and hydrogen tartrates
Gelbrich, Thomas; Threlfall, Terence L.; Hursthouse, M.; CrystEngComm  (2014) –; doi:10.1039/c4ce00291a

data_7215877
_publ_section_title
;
 Interplay between hydrogen bonding and metal coordination in alkali metal
 tartrates and hydrogen tartrates
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/c4ce00291a
_journal_year                    2014
_chemical_formula_moiety         'C4 H5 O6, Cs'
_chemical_formula_sum            'C4 H5 Cs O6'
_chemical_formula_weight         281.99
_chemical_name_common            'caesium D,L-hydrogen tartrate'
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.369(4)
_cell_angle_beta                 85.460(4)
_cell_angle_gamma                85.837(3)
_cell_formula_units_Z            2
_cell_length_a                   5.0645(3)
_cell_length_b                   7.2545(5)
_cell_length_c                   9.9570(6)
_cell_measurement_reflns_used    1603
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.91
_cell_volume                     347.09(4)
_computing_cell_refinement       'DENZO and  COLLECT'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Nonius KappaCCD Area Detector'
_diffrn_measurement_method       '\f and \w scans to fill Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2549
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.94
_diffrn_reflns_theta_min         4.04
_exptl_absorpt_coefficient_mu    5.315
_exptl_absorpt_correction_T_max  0.8568
_exptl_absorpt_correction_T_min  0.1764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1997'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.524
_refine_diff_density_min         -1.372
_refine_diff_density_rms         0.204
_refine_ls_extinction_coef       0.018(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1309
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0466P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0707
_reflns_number_gt                1247
_reflns_number_total             1309
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00291a2.cif
_cod_data_source_block           2a
_cod_original_sg_symbol_Hall     ' -P 1 '
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7215877