Coordination ability of trans-cyclohexane-1,2-diamine-N,N,N',N'-tetrakis(methylenephosphonic acid) towards lanthanide(III) ions.
Gałezowska, Joanna; Janicki, Rafał; Mondry, Anna; Burgada, Ramon; Bailly, Thèodorine; Lecouvey, Marc; Kozłowski, Henryk; Dalton transactions (Cambridge, England : 2003)  (2006) 4384–4394; doi:10.1039/b601941b

data_7007224
_publ_section_title
;
 Coordination ability of
 trans-cyclohexane-1,2-diamine-N,N,N',N'-tetrakis(methylenephosphonic
 acid) towards lanthanide(III) ions.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4384
_journal_page_last               4394
_journal_paper_doi               10.1039/b601941b
_journal_year                    2006
_chemical_formula_sum            'C16 H124 N20 O29.5 P4 Tb'
_chemical_formula_weight         1352.15
_chemical_name_systematic
;
?
;
_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     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.05(6)
_cell_angle_beta                 79.57(6)
_cell_angle_gamma                72.00(7)
_cell_formula_units_Z            2
_cell_length_a                   13.026(9)
_cell_length_b                   13.241(9)
_cell_length_c                   17.530(13)
_cell_measurement_reflns_used    7138
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      3
_cell_volume                     2709(4)
_computing_cell_refinement       'Kuma KM4 software 1999'
_computing_data_collection       'Kuma KM4 software 1999'
_computing_data_reduction        'Kuma KM4 software 2000'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.860
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measurement_device_type  'Kuma KM4 with a CCD counter'
_diffrn_measurement_method       '\w scan'
_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  0.0895
_diffrn_reflns_av_sigmaI/netI    0.1144
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18459
_diffrn_reflns_theta_full        28.44
_diffrn_reflns_theta_max         28.44
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    1.525
_exptl_absorpt_correction_T_max  0.817
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_type   'analytical, from the shape'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1442
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         4.415
_refine_diff_density_min         -1.431
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         11761
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0681
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+10.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.1739
_reflns_number_gt                8887
_reflns_number_total             11761
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b601941b.txt
_cod_data_source_block           tbp1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+10.0000P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+10.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2709(3)
_cod_original_formula_sum        'C16 H124 N20 O29.50 P4 Tb'
_cod_database_code               7007224