Bis(2,3-dimethylanilinium) diaquabis[dihydrogendiphosphato(2{-})]cobaltate(II)
Ahmed, Selmi; Samah, Akriche; Mohamed, Rzaigui; Acta Crystallographica Section E 62 (2006) m1796–m1798; doi:10.1107/S1600536806025761

data_2209824
_publ_section_title
;
 Bis(2,3-dimethylanilinium)
 diaquabis[dihydrogendiphosphato(2{-})]cobaltate(II)
;
_journal_coeditor_code           DN2055
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1796
_journal_page_last               m1798
_journal_paper_doi               10.1107/S1600536806025761
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '2C8 H12 N +, Co H8 O16 P4 2-'
_chemical_formula_moiety         '2C8 H12 N +, Co H8 O16 P4 2-'
_chemical_formula_sum            'C16 H32 Co N2 O16 P4'
_chemical_formula_weight         691.25
_chemical_name_systematic
;
Bis(2,3-dimethylanilinium) diaquabis[dihydrogendiphosphato(2-)]cobalt(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.14(6)
_cell_angle_beta                 102.73(4)
_cell_angle_gamma                104.27(5)
_cell_formula_units_Z            1
_cell_length_a                   7.420(4)
_cell_length_b                   7.502(5)
_cell_length_c                   13.265(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      10
_cell_measurement_theta_min      8
_cell_volume                     696.8(7)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'Non-profiled \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56080
_diffrn_reflns_av_R_equivalents  0.0081
_diffrn_reflns_av_sigmaI/netI    0.0151
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5154
_diffrn_reflns_theta_full        24.96
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        0.03
_diffrn_standards_interval_count 120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.480
_exptl_absorpt_correction_T_max  0.9314
_exptl_absorpt_correction_T_min  0.8975
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             357
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.272
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         4968
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0267
_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^)+(0.0422P)^2^+0.1924P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0759
_reflns_number_gt                4360
_reflns_number_total             4968
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2055.cif
_cod_data_source_block           I
_cod_database_code               2209824
_cod_database_fobs_code          2209824