Rubidium pentaaqua(<small>L</small>-serine)cobalt(II) hexahydrogenhexamolybdocobaltate(III) <small>L</small>-serine monosolvate decahydrate
Iijima, Jun; Naruke, Haruo; Takiyama, Hiroshi; Acta Crystallographica Section E 69 (2013) m612–m613; doi:10.1107/S1600536813028304

data_2238725
_publ_section_title
;
 Rubidium pentaaqua(<small>L</small>-serine)cobalt(II)
 hexahydrogenhexamolybdocobaltate(III) <small>L</small>-serine monosolvate
 decahydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m612
_journal_page_last               m613
_journal_paper_doi               10.1107/S1600536813028304
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac
'Rb [Co (C3 H7 N O3) (H2 O)5] [H6 Co Mo6 O24], C3 H7 N O3, 10H2 O'
_chemical_formula_moiety
'Rb +, C3 H17 Co N O8 2+, H6 Co Mo6 O24 3-, C3 H7 N O3, 10(H2 O)'
_chemical_formula_sum            'C6 H50 Co2 Mo6 N2 O45 Rb'
_chemical_formula_weight         1649.42
_chemical_name_systematic
;
Rubidium pentaaqua(<i>L</i>-serine)cobalt(II)
hexahydrogenhexamolybdocobaltate(III) <i>L</i>-serine monosolvate decahydrate
;
_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                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.8411(5)
_cell_length_b                   11.5923(4)
_cell_length_c                   34.8078(12)
_cell_measurement_reflns_used    59700
_cell_measurement_temperature    183
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      3.00
_cell_volume                     4374.4(3)
_computing_cell_refinement       'RAPID-AUTO (Rigaku/MSC, 2002)'
_computing_data_collection       'RAPID-AUTO (Rigaku/MSC, 2002)'
_computing_data_reduction        'RAPID-AUTO (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'CrystalStructure (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      183
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            70065
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.627
_exptl_absorpt_correction_T_max  0.500
_exptl_absorpt_correction_T_min  0.123
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(NUMABS; Rigaku, 1999)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3212.00
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.19
_refine_diff_density_max         3.610
_refine_diff_density_min         -1.100
_refine_ls_abs_structure_details 'Flack (1983), 4426 Friedel pairs'
_refine_ls_abs_structure_Flack   0.025(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     559
_refine_ls_number_reflns         10010
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0641P)^2^+9.0772P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0987
_reflns_number_gt                9728
_reflns_number_total             10010
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            hb7134.cif
_cod_data_source_block           I
_cod_database_code               2238725