Three in one: TSA, TSA', and SA units in one crystal structure of a yttrium(III) complex with a monophosphinated H4dota analogue.
Kotek, Jan; Rudovský, Jakub; Hermann, Petr; Lukes, Ivan; Inorganic chemistry 45 (2006) 3097–3102; doi:10.1021/ic060006a

data_4350207
_publ_section_title
;
 Three in one: TSA, TSA', and SA units in one crystal structure of a
 yttrium(III) complex with a monophosphinated H4dota analogue.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3097
_journal_page_last               3102
_journal_paper_doi               10.1021/ic060006a
_journal_volume                  45
_journal_year                    2006
_chemical_compound_source        'synthesized by the authors'
_chemical_formula_moiety
;
C22 H33 N5 O8 P Y, C22 H35 N5 O9 P Y, C3 H8 O, 6(H2 O)
;
_chemical_formula_sum            'C47 H88 N10 O24 P2 Y2'
_chemical_formula_weight         1417.03
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 89.9603(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3278(2)
_cell_length_b                   35.8714(6)
_cell_length_c                   13.5384(3)
_cell_measurement_reflns_used    12874
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      1.00
_cell_volume                     6472.5(2)
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_collection
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD area detector'
_diffrn_measurement_method       '\f and \w scans to fill the Ewald sphere'
_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  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23208
_diffrn_reflns_theta_full        25.96
_diffrn_reflns_theta_max         25.96
_diffrn_reflns_theta_min         1.61
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.915
_exptl_absorpt_correction_T_max  0.620
_exptl_absorpt_correction_T_min  0.507
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2960
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.021
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0.0014(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     952
_refine_ls_number_reflns         12633
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0764P)^2^+11.5430P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1504
_refine_ls_wR_factor_ref         0.1614
_reflns_number_gt                9965
_reflns_number_total             12633
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060006asi20060102_093539.cif
_cod_data_source_block           yd
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file
'/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/lists/replacement-tags.lst'.

Automatic conversion script
Id: cif_correct_tags 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4350207