Bis(2-methylanilinium) diaquabis[dihydrogendiphosphato(2{-})]cobaltate(II)
Selmi, Ahmed; Akriche, Samah; Rzaigui, Mohamed; Acta Crystallographica Section E 65 (2009) m1487–; doi:10.1107/S1600536809044079

data_2223749
_publ_section_title
;
 Bis(2-methylanilinium)
 diaquabis[dihydrogendiphosphato(2{-})]cobaltate(II)
;
_journal_coeditor_code           FL2278
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1487
_journal_paper_doi               10.1107/S1600536809044079
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '(C7 H10 N)2 [Co (H2 P2 O7)2 (H2 O)2]'
_chemical_formula_moiety         '2(C7 H10 N +), H8 Co O16 P4 2-'
_chemical_formula_sum            'C14 H28 Co N2 O16 P4'
_chemical_formula_weight         663.19
_chemical_name_systematic
;
Bis(2-methylanilinium) diaquabis[dihydrogendiphosphato(2-)]cobaltate(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                91.92(3)
_cell_angle_beta                 94.09(5)
_cell_angle_gamma                104.67(2)
_cell_formula_units_Z            1
_cell_length_a                   7.440(4)
_cell_length_b                   7.455(2)
_cell_length_c                   11.747(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      11
_cell_measurement_theta_min      9
_cell_volume                     627.8(4)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1996)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'WinGX  (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'Non-profiled \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Agk\a
_diffrn_radiation_wavelength     0.56085
_diffrn_reflns_av_R_equivalents  0.0083
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4678
_diffrn_reflns_theta_full        24.96
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        7
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             341
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.293
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         4486
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0277
_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^)+(0.0409P)^2^+0.209P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0776
_reflns_number_gt                3911
_reflns_number_total             4486
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl2278.cif
_cod_data_source_block           I
_cod_database_code               2223749
_cod_database_fobs_code          2223749