Complexes of the tripodal nitrilotrimethylenetrisphosphonic (H6L) and P,P′,P ″-triphenylnitrilotrimethylenetrisphosphinic (H3L°) acids with the copper(II) ion. Synthesis and characterization of [Hpy][Cu(H3L)(H2O)] and [Cu(HL°)(py)]2·2Me2CO†
Cecconi, Franco; Ghilardi, Carlo A.; Lorenzo Luis, Pablo A.; Midollini, Stefano; Orlandini, Annabella; Dakternieks, Dainis; Duthie, Andrew; Dominguez, Sixto; Berti, Elisabetta; Vacca, Alberto; Journal of the Chemical Society, Dalton Transactions  (2001) 211–; doi:10.1039/b004576o

data_7702439
_publ_section_title
;
 Complexes of the tripodal nitrilotrimethylenetrisphosphonic (H6L) and
 P,P&#x2032;,P&#x200A;&#x2033;-triphenylnitrilotrimethylenetrisphosphinic
 (H3L\%) acids with the copper(II) ion. Synthesis and characterization of
 [Hpy][Cu(H3L)(H2O)] and [Cu(HL\%)(py)]2&#x00B7;2Me2CO&#x2020;
;
_journal_issue                   2
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              211
_journal_paper_doi               10.1039/b004576o
_journal_year                    2001
_chemical_formula_sum            'C8 H17 Cu N2 O10 P3'
_chemical_formula_weight         457.69
_chemical_name_systematic
;
 (Nitrilo-tris(methylenephosphonate)copper(II)(water),Pyridonium
;
_space_group_IT_number           61
_space_group_name_Hall           '-P 2bc 2ac'
_space_group_name_H-M_alt        'P c a b'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a b'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00(4)
_cell_angle_beta                 90.00(4)
_cell_angle_gamma                90.00(4)
_cell_formula_units_Z            8
_cell_length_a                   10.982(5)
_cell_length_b                   15.846(9)
_cell_length_c                   18.236(6)
_cell_measurement_temperature    293(2)
_cell_volume                     3173(3)
_computing_molecular_graphics    'ORTEP (Johnson,1976; Zsolnai, 1994)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'enraf nonius cad4'
_diffrn_measurement_method       omega-2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0922
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1941
_diffrn_reflns_theta_max         21.97
_diffrn_reflns_theta_min         2.52
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.734
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    1.916
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.275
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.026
_refine_ls_goodness_of_fit_obs   1.082
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         1941
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_restrained_S_obs      1.082
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_obs          0.0509
_refine_ls_shift/esd_max         -.805
_refine_ls_shift/esd_mean        0.244
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0540P)^2^+12.7661P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1313
_refine_ls_wR_factor_obs         0.1097
_reflns_number_observed          1275
_reflns_number_total             1941
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b004576o.txt
_cod_data_source_block           coppermonomer
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0540P)^2^+12.7661P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. A new data item '_refine_ls_weighting_details'
was created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.0540P)^2^+12.7661P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3173.4(25)
_cod_original_sg_symbol_H-M      Pcab
_cod_database_code               7702439