A one-dimensional copper(II) phenylenediphosphonate: <i>catena</i>-poly[[(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II)]-μ~3~-[<i>m</i>-phenylenediphosphonato-κ^3^<i>O</i>:<i>O</i>':<i>O</i>'']]
DeBurgomaster, Paul; Zubieta, Jon; Acta Crystallographica Section E 66 (2010) m1304–m1305; doi:10.1107/S1600536810037359

data_2227887
_publ_section_title
;
 A one-dimensional copper(II) phenylenediphosphonate:
 <i>catena</i>-poly[[(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II)]-\m~3~-[<i>m</i>-phenylenediphosphonato-\k^3^<i>O</i>:<i>O</i>':<i>O</i>'']]
;
_journal_coeditor_code           PK2259
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1304
_journal_page_last               m1305
_journal_paper_doi               10.1107/S1600536810037359
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C12 H8 N2) (C6 H6 O6 P2)]'
_chemical_formula_moiety         'C18 H14 Cu N2 O6 P2'
_chemical_formula_sum            'C18 H14 Cu N2 O6 P2'
_chemical_formula_weight         479.79
_chemical_name_systematic
;
<i>catena</i>-poly[[(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II)]-
\m~3~-[<i>m</i>-phenylenediphosphonato-\k^3^<i>O</i>:<i>O</i>':<i>O</i>'']]
;
_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                99.688(2)
_cell_angle_beta                 106.542(2)
_cell_angle_gamma                98.184(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6142(10)
_cell_length_b                   9.0554(10)
_cell_length_c                   12.1094(13)
_cell_measurement_reflns_used    5367
_cell_measurement_temperature    98.0(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.33
_cell_volume                     874.30(17)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'CrystalMaker (Palmer, 2006)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      98(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_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  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8704
_diffrn_reflns_theta_full        28.08
_diffrn_reflns_theta_max         28.08
_diffrn_reflns_theta_min         1.80
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.475
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_correction_T_min  0.626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_density_meas      1.81(2)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             486
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.666
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4190
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0332
_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^)+(0.0425P)^2^+1.0147P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0866
_reflns_number_gt                4042
_reflns_number_total             4190
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            pk2259.cif
_cod_data_source_block           I
_cod_database_code               2227887
_cod_database_fobs_code          2227887