Dirubidium hexaaquacobalt(II) tetrakis(hydrogen phthalate) tetrahydrate and coordination modes of the hydrogen phthalate anion
Poleti, Dejan; Rogan, Jelena; Acta Crystallographica Section C 69 (2013) 841–846; doi:10.1107/S0108270113016788

data_2019109
_publ_section_title
;
 Dirubidium hexaaquacobalt(II) tetrakis(hydrogen phthalate) tetrahydrate
 and coordination modes of the hydrogen phthalate anion
;
_journal_coeditor_code           WQ3035
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              841
_journal_page_last               846
_journal_paper_doi               10.1107/S0108270113016788
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'Rb2 [Co (H2 O)6] (C8 H5 O4)4 , 4H2 O'
_chemical_formula_moiety         '2(Rb +), Co H12 O6 2+, 4(C8 H5 O4 -), 4H2 O'
_chemical_formula_sum            'C32 H40 Co O26 Rb2'
_chemical_formula_weight         1070.51
_chemical_name_systematic
;
Dirubidium hexaaquacobalt(II) tetrakis(hydrogen phthalate) tetrahydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 97.743(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.3408(5)
_cell_length_b                   6.8658(3)
_cell_length_c                   30.0660(17)
_cell_measurement_reflns_used    3513
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.9005
_cell_measurement_theta_min      3.0367
_cell_volume                     2115.16(18)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2008) and ATOMS (Dowty, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010) and PARST (Nardelli, 1995)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008) and WinGX (Farrugia, 2012)
;
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.3280
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Gemini S'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            9648
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.27
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.784
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69022
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2010)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1082
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.665
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4326
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.083
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0392P)^2^+2.5644P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1151
_reflns_number_gt                3305
_reflns_number_total             4326
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wq3035.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2019109