Bis(2-methoxybenzylammonium) diaquabis(dihydrogen diphosphato-κ^2^<i>O</i>,<i>O</i>')cobaltate(II) dihydrate
Elboulali, Adel; Selmi, Ahmed; Ratel-Ramond, Nicolas; Rzaigui, Mohamed; Akriche, Samah Toumi; Acta Crystallographica Section E 70 (2014) m145–m146; doi:10.1107/S1600536814006102

data_2239251
_publ_section_title
;
 Bis(2-methoxybenzylammonium) diaquabis(dihydrogen
 diphosphato-\k^2^<i>O</i>,<i>O</i>')cobaltate(II) dihydrate
;
_journal_coeditor_code           WM5011
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m145
_journal_page_last               m146
_journal_paper_doi               10.1107/S1600536814006102
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '(C8 H12 N O)2 [Co (H2 P2 O7)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety         '2(C8 H12 N O +), H8 Co O16 P4 2-, 2(H2 O)'
_chemical_formula_sum            'C16 H36 Co N2 O20 P4'
_chemical_formula_weight         759.28
_chemical_name_systematic
;
Bis(2-methoxybenzylammonium)
diaquabis(dihydrogen diphosphato-\k^2^<i>O</i>,<i>O</i>')cobaltate(II)
dihydrate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.718(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.050(5)
_cell_length_b                   11.971(5)
_cell_length_c                   9.161(5)
_cell_measurement_reflns_used    33422
_cell_measurement_temperature    293
_cell_measurement_theta_max      30.90
_cell_measurement_theta_min      2.24
_cell_volume                     1537.6(12)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg <i>et al.</i>, 2000)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'EvalCCD (Duisenberg <i>et al.</i>, 2003)'
_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_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.96
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_av_sigmaI/netI    0.0513
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            33422
_diffrn_reflns_theta_full        30.90
_diffrn_reflns_theta_max         30.90
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.851
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             786
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.591
_refine_diff_density_min         -1.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         4645
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1399
_refine_ls_R_factor_gt           0.0958
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0687P)^2^+17.5972P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2308
_refine_ls_wR_factor_ref         0.2658
_reflns_number_gt                3135
_reflns_number_total             4645
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm5011sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2239251
_cod_database_fobs_code          2239251