Metal Ion Complexes of N,N'-Bis(2-Pyridylmethyl)-trans-1,2-Diaminocyclohexane-N,N'-Diacetic Acid, H<sub>2</sub>bpcd: Lanthanide(III)-bpcd<sup>2-</sup> Cationic Complexes.
McLauchlan, Craig C.; Florián, Jan; Kissel, Daniel S.; Herlinger, Albert W.; Inorganic chemistry 56 (2017) 3556–3567; doi:10.1021/acs.inorgchem.6b03137

data_4349385
_publ_section_title
;
 Metal Ion Complexes of
 N,N'-Bis(2-Pyridylmethyl)-trans-1,2-Diaminocyclohexane-N,N'-Diacetic
 Acid, H<sub>2</sub>bpcd: Lanthanide(III)-bpcd<sup>2-</sup> Cationic
 Complexes.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3556
_journal_page_last               3567
_journal_paper_doi               10.1021/acs.inorgchem.6b03137
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety
;
C44 H56 La1.22 N8 O10, Na2.34, 2 H2 O, 2 P F6
;
_chemical_formula_sum            'C44 H60 F12 La1.22 N8 Na2.34 O12 P2'
_chemical_formula_weight         1406.20
_chemical_melting_point          ...3
_chemical_name_systematic
;
N,N'-bis(2-pyridylmethyl)-trans-1,2-diaminocyclohexane-N,N'-diacetato-
lanthanum(III) hexafluorophosphate hydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 110.619(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.3362(4)
_cell_length_b                   17.7054(6)
_cell_length_c                   15.0548(5)
_cell_measurement_reflns_used    9300
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.975
_cell_measurement_theta_min      2.238
_cell_volume                     2828.12(17)
_computing_cell_refinement       'SAINT v8.18C (Bruker AXS Inc.)'
_computing_data_collection       'Bruker Instrument Service v2011.12.3.0'
_computing_data_reduction        'SAINT v8.18C (Bruker AXS Inc.)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'EnCIFer 1.4 (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2010)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker AXS'
_diffrn_measurement_method       ' \f and \w'
_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  0.0504
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            105684
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.584
_diffrn_reflns_theta_min         1.847
_exptl_absorpt_coefficient_mu    1.072
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cut block'
_exptl_crystal_F_000             1419
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.863
_refine_diff_density_min         -1.267
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.224
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         8668
_refine_ls_number_restraints     466
_refine_ls_restrained_S_all      1.330
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          2.394
_refine_ls_shift/su_mean         0.075
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0667P)^2^+6.0852P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1677
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6949
_reflns_number_total             8668
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b03137_si_002.cif
_cod_data_source_block           ccmisu209_0m_pl2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4349385
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              13346
_shelx_hkl_checksum              22732