<i>m</i>-Xylylenediaminium diaquabis[dihydrogen diphosphato(2{-})]cobaltate(II) dihydrate
Elboulali, Adel; Akriche, Samah; Rzaigui, Mohamed; Acta Crystallographica Section E 69 (2013) m545–m546; doi:10.1107/S160053681302535X

data_2238653
_publ_section_title
;
 <i>m</i>-Xylylenediaminium diaquabis[dihydrogen
 diphosphato(2{-})]cobaltate(II) dihydrate
;
_journal_coeditor_code           LH5650
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m545
_journal_page_last               m546
_journal_paper_doi               10.1107/S160053681302535X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '(C8 H14 N2) [Co (H2 P2 O7)2 (H2 O)2] , 2H2 O'
_chemical_formula_moiety         'C8 H14 N2 , Co H8 O16 P4 , 2(H2 O)'
_chemical_formula_sum            'C8 H26 Co N2 O18 P4'
_chemical_formula_weight         621.12
_chemical_name_systematic
;
<i>m</i>-Xylylenediaminium
diaquabis[dihydrogen diphosphato(2-)]cobaltate(II)
dihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 101.20(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.933(2)
_cell_length_b                   9.132(4)
_cell_length_c                   21.441(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      9
_cell_volume                     2292.0(11)
_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 publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_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 CAD4'
_diffrn_measurement_method       'non-profiled \w 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  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            7386
_diffrn_reflns_theta_full        27.96
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.874
_refine_diff_density_min         -0.412
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         5609
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0354
_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^)+(0.0412P)^2^+1.1740P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0897
_reflns_number_gt                4197
_reflns_number_total             5609
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5650.cif
_cod_data_source_block           I
_cod_original_cell_volume        2291.8(11)
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_database_code               2238653