Sodium citrate dihydrate doped with Mn^3+^ ions
Poleti, Dejan; Karanović, Ljiljana; Dordjević, Tamara; Duriš, Katarina; Acta Crystallographica Section C 65 (2009) m355–m357; doi:10.1107/S0108270109030595

data_2017315
_publ_section_title
;
 Sodium citrate dihydrate doped with Mn^3+^ ions
;
_journal_coeditor_code           SQ3205
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m355
_journal_page_last               m357
_journal_paper_doi               10.1107/S0108270109030595
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '3Na +, 0.011Mn 3+, C6 H5 O7 3-, 2H2 O'
_chemical_formula_moiety         '3(Na +), 0.011(Mn 3+), C6 H5 O7 3-, 2(H2 O)'
_chemical_formula_sum            'C6 H9 Mn0.011 Na3 O9'
_chemical_formula_weight         294.71
_chemical_name_systematic
;
trisodium(I) managnese(III) citrate(3-) dihydrate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 103.5991(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.7072(3)
_cell_length_b                   12.4989(2)
_cell_length_c                   11.2710(2)
_cell_measurement_reflns_used    5321
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      32.577
_cell_measurement_theta_min      2.037
_cell_volume                     2150.72(7)
_computing_cell_refinement
'HKL SCALEPACK (Otwinowski <i>et al</i>., 2003)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction
;
DENZO--SMN (Otwinowski & Minor, 1997; Otwinowski <i>et al</i>.,
2003)
;
_computing_molecular_graphics    'ATOMS (Dowty, 2000)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008) and WinGX (Farrugia, 1999)'
_computing_structure_solution    'SIR97 (Altomare <i>et al</i>., 1999)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius Kappa CCD diffractometer'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9936
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.278
_exptl_absorpt_correction_T_max  0.9015
_exptl_absorpt_correction_T_min  0.8331
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(DENZO--SMN; Otwinowski & Minor, 1997; Otwinowski <i>et al.</i>,
2003)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1202.5
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.64
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.442
_refine_ls_extinction_coef       0.0047(6)
_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   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2661
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0289
_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^)+(0.0404P)^2^+1.8573P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0782
_reflns_number_gt                2508
_reflns_number_total             2661
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            sq3205.cif
_cod_data_source_block           I
_cod_original_cell_volume        2150.71(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2017315
_cod_database_fobs_code          2017315