Diaquabis(dihydrogen 3-azaniumyl-1-hydroxypropylidene-1,1-diphosphonato-κ^2^<i>O</i>,<i>O</i>')cobalt(II)
Tsaryk, Natalia V.; Dudko, Anatolij V.; Kozachkova, Alexandra N.; Pekhnyo, Vasily I.; Acta Crystallographica Section E 67 (2011) m1694–; doi:10.1107/S1600536811045120

data_2232643
_publ_section_title
;
 Diaquabis(dihydrogen
 3-azaniumyl-1-hydroxypropylidene-1,1-diphosphonato-\k^2^<i>O</i>,<i>O</i>')cobalt(II)
;
_journal_coeditor_code           EZ2263
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1694
_journal_paper_doi               10.1107/S1600536811045120
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Co (C3 H10 N O7 P2)2 (H2 O)2]'
_chemical_formula_moiety         'C6 H24 Co N2 O16 P4'
_chemical_formula_sum            'C6 H24 Co N2 O16 P4'
_chemical_formula_weight         563.08
_chemical_name_systematic
;
Diaquabis(dihydrogen 3-azaniumyl-1-hydroxypropylidene-1,1-diphosphonato-
\k^2^<i>O</i>,<i>O</i>')cobalt(II)
;
_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                 120.8010(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.3292(2)
_cell_length_b                   10.8172(3)
_cell_length_c                   12.6403(3)
_cell_measurement_reflns_used    3543
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.55
_cell_measurement_theta_min      2.66
_cell_volume                     860.79(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2010)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6688
_diffrn_reflns_theta_full        30.56
_diffrn_reflns_theta_max         30.56
_diffrn_reflns_theta_min         2.66
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.462
_exptl_absorpt_correction_T_max  0.8105
_exptl_absorpt_correction_T_min  0.5284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             578
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.412
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2613
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0289
_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^)+(0.0452P)^2^+0.4224P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0802
_reflns_number_gt                2273
_reflns_number_total             2613
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ez2263.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232643
_cod_database_fobs_code          2232643