(1-Ammonioethylidenediphosphonato-κ^2^<i>O</i>,<i>O</i>)(2,2'-bipyridyl-κ^2^<i>N</i>,<i>N</i>')chloridocopper(II)
Ming Li; Ju-Tang Sun; Acta Crystallographica Section E 63 (2007) m1370–m1372; doi:10.1107/S1600536807014626

data_2213274
_publ_section_title
(1-Ammonioethylidenediphosphonato-\k^2^<i>O</i>,<i>O</i>)(2,2'-bipyridyl-\k^2^<i>N</i>,<i>N</i>')chloridocopper(II)
_journal_coeditor_code           DN2150
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1370
_journal_page_last               m1372
_journal_paper_doi               10.1107/S1600536807014626
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C2 H8 N O6 P2) Cl (C10 H8 N2)]'
_chemical_formula_moiety         'C12 H16 Cl Cu N3 O6 P2'
_chemical_formula_sum            'C12 H16 Cl Cu N3 O6 P2'
_chemical_formula_weight         459.21
_chemical_name_systematic
;
(1-Ammonioethylidenediphosphonato-\k^2^O,O)(2,2'-bipyridyl-
\k^2^N,N')chloridocopper(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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.3670(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1203(12)
_cell_length_b                   8.6490(8)
_cell_length_c                   15.1501(14)
_cell_measurement_reflns_used    5692
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.66
_cell_measurement_theta_min      2.75
_cell_volume                     1631.6(3)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'SHELXTL (Bruker, 2000) and DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10176
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.736
_exptl_absorpt_correction_T_max  0.7013
_exptl_absorpt_correction_T_min  0.5660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.869
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.425
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3913
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0288
_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^)+(0.0515P)^2^+0.4758P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0831
_reflns_number_gt                3464
_reflns_number_total             3913
_reflns_threshold_expression     I>2/s(I)
_cod_data_source_file            dn2150.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213274
_cod_database_fobs_code          2213274