Rubidium(I) monensinate dihydrate
Sema Öztürk Yıldırım; Vickie McKee; Fatim-Zahra Khardli; Mostafa Mimouni; Taibi Ben Hadda; Acta Crystallographica Section E 64 (2008) m154–m155; doi:10.1107/S1600536807065221

data_2216953
_publ_section_title
;
 Rubidium(I) monensinate dihydrate
;
_journal_coeditor_code           BT2658
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m154
_journal_page_last               m155
_journal_paper_doi               10.1107/S1600536807065221
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Rb (C36 H61 O11)], 2H2 O'
_chemical_formula_moiety         'C36 H61 O11 Rb, 2(H2 O)'
_chemical_formula_sum            'C36 H65 O13 Rb'
_chemical_formula_weight         791.35
_chemical_name_systematic
;
Rubidium(I) monensinate dihydrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5298(15)
_cell_length_b                   16.361(2)
_cell_length_c                   19.342(2)
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    149(2)
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      2.45
_cell_volume                     3965.1(8)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      149(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            39930
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.63
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.309
_exptl_absorpt_correction_T_max  0.727
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       wedge
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.415
_refine_ls_abs_structure_details 'Flack (1983), 4380 Freidel pairs'
_refine_ls_abs_structure_Flack   -0.011(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         9855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0360
_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^)+(0.0519P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0871
_reflns_number_gt                8673
_reflns_number_total             9855
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2658.cif
_cod_data_source_block           I
_cod_database_code               2216953
_cod_database_fobs_code          2216953