<i>trans</i>-Bis[(1-ammoniopentane-1,1-diyl)diphosphonato-κ^2^<i>O</i>,<i>O</i>']diaquacopper(II)
Tsaryk, Natalia V.; Dudko, Anatolij V.; Kozachkova, Alexandra N.; Bon, Vladimir V.; Pekhnyo, Vasily I.; Acta Crystallographica Section E 66 (2010) m1533–m1534; doi:10.1107/S1600536810045216

data_2228587
_publ_section_title
;
 <i>trans</i>-Bis[(1-ammoniopentane-1,1-diyl)diphosphonato-\k^2^<i>O</i>,<i>O</i>']diaquacopper(II)
;
_journal_coeditor_code           WM2420
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1533
_journal_page_last               m1534
_journal_paper_doi               10.1107/S1600536810045216
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C5 H14 N O6 P2)2 (H2 O)2]'
_chemical_formula_moiety         'C10 H32 Cu N2 O14 P4'
_chemical_formula_sum            'C10 H32 Cu N2 O14 P4'
_chemical_formula_weight         591.80
_chemical_name_systematic
;
<i>trans</i>-Bis[(1-ammoniopentane-1,1-diyl)diphosphonato-
\k^2^<i>O</i>,<i>O</i>']diaquacopper(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                69.3150(10)
_cell_angle_beta                 86.6660(10)
_cell_angle_gamma                88.3980(10)
_cell_formula_units_Z            1
_cell_length_a                   5.56290(10)
_cell_length_b                   10.0236(2)
_cell_length_c                   10.5237(2)
_cell_measurement_reflns_used    3621
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.61
_cell_measurement_theta_min      2.42
_cell_volume                     548.031(18)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0185
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5322
_diffrn_reflns_theta_full        26.66
_diffrn_reflns_theta_max         26.66
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    1.359
_exptl_absorpt_correction_T_max  0.8990
_exptl_absorpt_correction_T_min  0.6476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             307
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.356
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2277
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0234
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0298P)^2^+0.4491P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0643
_reflns_number_gt                2104
_reflns_number_total             2277
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2420.cif
_cod_data_source_block           I
_cod_database_code               2228587
_cod_database_fobs_code          2228587