Bis(2,6-dimethylanilinium) diaquabis(dihydrogen diphosphato-κ^2^<i>O</i>,<i>O</i>')cobaltate(II)
Saad, Ahlem Ben; Selmi, Ahmed; Rzaigui, Mohamed; Akriche, Samah Toumi; Acta Crystallographica Section E 70 (2014) m86–m87; doi:10.1107/S1600536814002530

data_2239479
_publ_section_title
;
 Bis(2,6-dimethylanilinium) diaquabis(dihydrogen
 diphosphato-\k^2^<i>O</i>,<i>O</i>')cobaltate(II)
;
_journal_coeditor_code           HB7194
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m86
_journal_page_last               m87
_journal_paper_doi               10.1107/S1600536814002530
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '(C8 H12 N)2 [Co (H2 P2 O7)2 (H2 O)2]'
_chemical_formula_moiety         '2(C8 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(2,6-dimethylanilinium)
diaquabis(dihydrogen diphosphato-\k^2^<i>O</i>,<i>O</i>')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                85.35(3)
_cell_angle_beta                 75.56(2)
_cell_angle_gamma                74.42(5)
_cell_formula_units_Z            1
_cell_length_a                   7.320(3)
_cell_length_b                   7.584(4)
_cell_length_c                   13.413(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      11
_cell_measurement_theta_min      9
_cell_volume                     694.5(5)
_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, 2012) and DIAMOND (Brandenburg & Putz,
2005)
;
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'non-profiled omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56087
_diffrn_reflns_av_R_equivalents  0.0797
_diffrn_reflns_av_sigmaI/netI    0.0803
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            9085
_diffrn_reflns_theta_full        27.98
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.482
_exptl_absorpt_correction_T_max  0.9815
_exptl_absorpt_correction_T_min  0.7993
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             357
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.565
_refine_diff_density_min         -0.822
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         6683
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0826P)^2^+0.9452P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1579
_refine_ls_wR_factor_ref         0.1682
_reflns_number_gt                5514
_reflns_number_total             6683
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7194sup1.cf
_cod_data_source_block           I
_cod_database_code               2239479
_cod_database_fobs_code          2239479