A multifunctional catenated host for efficient binding of Eu3+ and Gd3+
Ghosh, Pradyut; Nandi, Mandira; Bej, Somnath; Ghosh, Tamal Kanti; Chemical Communications  (2019) –; doi:10.1039/C9CC00090A

data_7122952
_publ_section_title
;
 A multifunctional catenated host for efficient binding of Eu3+ and Gd3+
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC00090A
_journal_year                    2019
_chemical_formula_moiety         'C72 H60 N4 Na O12, F6 P'
_chemical_formula_sum            'C72 H60 F6 N4 Na O12 P'
_chemical_formula_weight         1341.20
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2018-09-20
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-10-03 deposited with the CCDC.
2019-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                88.766(18)
_cell_angle_beta                 85.77(2)
_cell_angle_gamma                87.085(19)
_cell_formula_units_Z            2
_cell_length_a                   9.036(5)
_cell_length_b                   18.365(10)
_cell_length_c                   21.014(12)
_cell_measurement_reflns_used    4048
_cell_measurement_temperature    107.35
_cell_measurement_theta_max      23.822
_cell_measurement_theta_min      2.471
_cell_volume                     3473(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      107.35
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1209
_diffrn_reflns_av_unetI/netI     0.2190
_diffrn_reflns_Laue_measured_fraction_full 0.947
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19831
_diffrn_reflns_point_group_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        23.969
_diffrn_reflns_theta_max         23.969
_diffrn_reflns_theta_min         2.221
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.5465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1525 before and 0.1059 after correction. The Ratio of minimum to maximum transmission is 0.7336. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     844
_refine_ls_number_reflns         10288
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.2255
_refine_ls_R_factor_gt           0.1218
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1745P)^2^+3.0677P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3045
_refine_ls_wR_factor_ref         0.3667
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4563
_reflns_number_total             10288
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc00090a2.cif
_cod_data_source_block           CATN
_cod_database_code               7122952
_shelx_shelxl_version_number     2014/6
_shelx_estimated_absorpt_t_max   0.995
_shelx_estimated_absorpt_t_min   0.988
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C46-C34
 1.54 with sigma of 0.02
 C35-C14 = C6-C34
 1.54 with sigma of 0.02
 C0AA-C02M
 1.34 with sigma of 0.02
 C8-C46
 1.54 with sigma of 0.02
 C96-C35
 1.54 with sigma of 0.02
3. Rigid bond restraints
 C02I, C02M
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Others
 Sof(C1)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(C8)=Sof(C21)=Sof(H21A)=Sof(H21B)=
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(C19)=1-FVAR(1)
 Sof(C02H)=Sof(H02O)=Sof(H02P)=Sof(C02J)=Sof(C3)=Sof(C14)=Sof(H14A)=Sof(H14B)=
 Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(C11)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C00X(H00A,H00B), C01C(H01A,H01C), C01J(H01H,H01I), C01R(H01J,H01L), C01X(H01O,
 H01P), C01Y(H01Q,H01R), C024(H02A,H02B), C025(H02C,H02D), C026(H02E,H02F),
 C027(H02G,H02H), C02A(H02I,H02J), C02B(H02K,H02L), C02G(H02M,H02N), C02H(H02O,
 H02P), C02I(H02Q,H02R), C14(H14A,H14B), C96(H96A,H96B), C35(H35A,H35B), C6(H6A,
 H6B), C21(H21A,H21B), C34(H34A,H34B), C46(H46A,H46B)
5.b Aromatic/amide H refined with riding coordinates:
 C00L(H00L), C00S(H00S), C011(H011), C012(H012), C013(H013), C014(H014),
 C016(H016), C017(H017), C01B(H01B), C01D(H01D), C01E(H01E), C01F(H01F),
 C01G(H01G), C01K(H01K), C01M(H01M), C01N(H01N), C01T(H01T), C01U(H01U),
 C01Z(H01Z), C020(H020), C022(H022), C023(H023), C028(H028), C029(H029)
;
_shelx_res_checksum              23737
_shelx_fab_checksum              55341
_olex2_submission_special_instructions 'No special instructions were received'