Trisodium citrate dihydrate
Andreas Fischer; Giuseppe Palladino; Acta Crystallographica Section E 59 (2003) m1080–m1082; doi:10.1107/S1600536803024395

data_2202624
_publ_section_title
;
 Trisodium citrate dihydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1080
_journal_page_last               m1082
_journal_paper_doi               10.1107/S1600536803024395
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '3Na 1+, C6 H5 O7 3-, 2H2 O1'
_chemical_formula_moiety         '3Na 1+, C6 H5 O7 3-, 2H2 O1'
_chemical_formula_sum            'C6 H9 Na3 O9'
_chemical_formula_weight         294.10
_chemical_name_systematic        ?
_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                 103.5841(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.7044(4)
_cell_length_b                   12.5010(4)
_cell_length_c                   11.2837(4)
_cell_measurement_reflns_used    3843
_cell_measurement_temperature    299
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      4.54
_cell_volume                     2153.26(12)
_computing_cell_refinement       'HKL SCALEPACK'
_computing_data_collection       'KappaCCD Software (Nonius, 1997)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'DIAMOND (Brandenburg, 2001) and ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'maXus (Mackay et al., 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_sigmaI/netI    0.0665
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8459
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         4.54
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.266
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.319
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2451
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0395
_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^)+(0.0385P)^2^+0.6276P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0933
_reflns_number_gt                1643
_reflns_number_total             2451
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn6103.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2202624
_cod_database_fobs_code          2202624