Structure and optical spectroscopy of holmium(III) triethylenetetraaminehexaacetate in single crystal and in solution
Mondry, Anna; Starynowicz, Przemysław; New Journal of Chemistry 24 (2000) 603–; doi:10.1039/b001480j

data_7051290
_publ_section_title
;
 Structure and optical spectroscopy of holmium(III)
 triethylenetetraaminehexaacetate in single crystal and in solution
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              603
_journal_paper_doi               10.1039/b001480j
_journal_volume                  24
_journal_year                    2000
_chemical_formula_sum            'C21 H48 Ho N13 O15'
_chemical_formula_weight         887.65
_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                71.89(3)
_cell_angle_beta                 81.55(3)
_cell_angle_gamma                68.90(3)
_cell_formula_units_Z            2
_cell_length_a                   9.535(2)
_cell_length_b                   12.520(3)
_cell_length_c                   17.012(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.5
_cell_measurement_theta_min      9
_cell_volume                     1799.4(8)
_computing_cell_refinement       'Kuma KM4 software (1996)'
_computing_data_collection       'Kuma KM4 software (1996)'
_computing_data_reduction        'Kuma KM4 software (1996)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Kuma KM4'
_diffrn_measurement_method       \w/2\q
_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  0.0138
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5333
_diffrn_reflns_theta_full        23.05
_diffrn_reflns_theta_max         23.
_diffrn_reflns_theta_min         2.
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.280
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_meas      1.65
_exptl_crystal_density_method    'flotation in CH3Cl/CH3Br'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         2.289
_refine_diff_density_min         -1.556
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4975
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1022
_reflns_number_gt                4960
_reflns_number_total             5332
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b001480j.txt
_cod_data_source_block           anka4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] 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^)+(0.0000P)^2^+0.0000P] 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        1799.4(7)
_cod_database_code               7051290