<i>catena</i>-Poly[[[aquacopper(II)]-μ-2-(hydroxyphosphonato)acetato] dihydrate]
Jing Li; Dapeng Dong; Yanyu Zhu; Zhengang Sun; Hui Chen; Acta Crystallographica Section E 63 (2007) m2646–m2647; doi:10.1107/S1600536807047332

data_2216064
_publ_section_title
;
 <i>catena</i>-Poly[[[aquacopper(II)]-\m-2-(hydroxyphosphonato)acetato]
 dihydrate]
;
_journal_coeditor_code           NC2059
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2646
_journal_page_last               m2647
_journal_paper_doi               10.1107/S1600536807047332
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C2 H3 O6 P) (H2 O)], 2H2 O'
_chemical_formula_moiety         'C2 H5 Cu O7 P, 2H2 O'
_chemical_formula_sum            'C2 H9 Cu O9 P'
_chemical_formula_weight         271.60
_chemical_name_systematic
;
catena-Poly[[[aquacopper(II)]-\m-2-(hydroxyphosphonato)acetato] dihydrate]
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.610(5)
_cell_length_b                   9.871(6)
_cell_length_c                   18.892(12)
_cell_measurement_reflns_used    1082
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.63
_cell_measurement_theta_min      3.20
_cell_volume                     1605.6(17)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       \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  0.0723
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8695
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.945
_exptl_absorpt_correction_T_max  0.9168
_exptl_absorpt_correction_T_min  0.7572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.489
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1659
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0342P)^2^+1.1295P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0839
_reflns_number_gt                1187
_reflns_number_total             1659
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc2059.cif
_cod_data_source_block           I
_cod_database_code               2216064
_cod_database_fobs_code          2216064