Poly[[{μ~3~-dihydrogen [(pyridin-4-ylmethylimino)bis(methylene)]diphosphonato-κ^5^<i>O</i>:<i>O</i>',<i>N</i>,<i>O</i>'':<i>N</i>'}copper(II)] dihydrate]
Zhang, Shi-Yong; Zhou, Zhong-Gao; Wang, Ke-Jun; Acta Crystallographica Section E 68 (2012) m38–m39; doi:10.1107/S1600536811052512

data_2233138
_publ_section_title
;
 Poly[[{\m~3~-dihydrogen
 [(pyridin-4-ylmethylimino)bis(methylene)]diphosphonato-\k^5^<i>O</i>:<i>O</i>',<i>N</i>,<i>O</i>'':<i>N</i>'}copper(II)]
 dihydrate]
;
_journal_coeditor_code           FJ2483
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m38
_journal_page_last               m39
_journal_paper_doi               10.1107/S1600536811052512
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (C8 H12 N2 O6 P2)], 2H2 O'
_chemical_formula_moiety         'C8 H12 Cu N2 O6 P2, 2(H2 O)'
_chemical_formula_sum            'C8 H16 Cu N2 O8 P2'
_chemical_formula_weight         393.71
_chemical_name_systematic
;
Poly[[{\m~3~-dihydrogen [(pyridin-4-ylmethylimino)bis(methylene)]diphosphonato-
\k^5^<i>O</i>:<i>O</i>',<i>N</i>,<i>O</i>'':<i>N</i>'}copper(II)] dihydrate]
;
_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                75.648(2)
_cell_angle_beta                 67.124(2)
_cell_angle_gamma                67.126(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9250(3)
_cell_length_b                   9.0000(3)
_cell_length_c                   10.5066(3)
_cell_measurement_reflns_used    1430
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.61
_cell_measurement_theta_min      2.12
_cell_volume                     711.75(4)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2010)
;
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(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       'phi and omega 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  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0653
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7659
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    1.799
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             402
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.603
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3267
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+0.1702P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1182
_reflns_number_gt                2309
_reflns_number_total             3267
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fj2483.cif
_cod_data_source_block           I
_cod_database_code               2233138
_cod_database_fobs_code          2233138