On the consequences of the stereochemical activity of the Bi(iii) 6s<sup>2</sup> lone pair in cyclen-based complexes. The [Bi(DO3A)] case.
Pujales-Paradela, Rosa; Rodríguez-Rodríguez, Aurora; Gayoso-Padula, Antonella; Brandariz, Isabel; Valencia, Laura; Esteban-Gómez, David; Platas-Iglesias, Carlos; Dalton transactions (Cambridge, England : 2003) 47 (2018) 13830–13842; doi:10.1039/c8dt02602e

data_7047425
_publ_section_title
;
 On the consequences of the stereochemical activity of the Bi(iii)
 6s<sup>2</sup> lone pair in cyclen-based complexes. The [Bi(DO3A)] case.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13830
_journal_page_last               13842
_journal_paper_doi               10.1039/c8dt02602e
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C14 H30 Bi N4 O9.5'
_chemical_formula_weight         615.40
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-07-24 deposited with the CCDC.
2018-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_measurement_reflns_used    9945
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.66
_cell_volume                     1959.60(18)
_computing_cell_refinement       'Bruker SAINT'
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_computing_data_reduction        'Bruker SAINT'
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_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
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_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            31052
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
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_diffrn_reflns_theta_max         28.379
_diffrn_reflns_theta_min         2.284
_diffrn_source                   'Incoatec high brillance I\muS microsource'
_exptl_absorpt_coefficient_mu    9.056
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.086
_exptl_crystal_description       prism
_exptl_crystal_F_000             1204
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: water'
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_exptl_crystal_size_min          0.079
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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         4913
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_refine_ls_R_factor_all          0.0318
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0043P)^2^+20.5974P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0687
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4584
_reflns_number_total             4913
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02602e2.cif
_cod_data_source_block           Bi_DO3A
_cod_depositor_comments          'Adding full bibliography for 7047425.cif.'
_cod_original_formula_sum        'C14 H30 Bi N4 O9.50'
_cod_database_code               7047425
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.247
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_shelx_res_checksum              20896