A chiral binaphthyl-based coordination polymer as an enantioselective fluorescence sensor.
Thoonen, Shannon; Tay, Hui Min; Hua, Carol; Chemical communications (Cambridge, England) 58 (2022) 4512–4515; doi:10.1039/d1cc06872e

data_7129804
_publ_section_title
;
 A chiral binaphthyl-based coordination polymer as an enantioselective
 fluorescence sensor.
;
_journal_issue                   28
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4512
_journal_page_last               4515
_journal_paper_doi               10.1039/d1cc06872e
_journal_volume                  58
_journal_year                    2022
_chemical_formula_moiety         'C60 H52 N5 O17 Zn3, 2(C3 H7 N O)'
_chemical_formula_sum            'C66 H66 N7 O19 Zn3'
_chemical_formula_weight         1457.36
_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_date             2020-11-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2021-12-07 deposited with the CCDC.	2022-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.90(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.909(5)
_cell_length_b                   17.361(4)
_cell_length_c                   17.014(3)
_cell_measurement_reflns_used    5927
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      60.1
_cell_measurement_theta_min      23.4
_cell_volume                     7635(3)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.779
_diffrn_measurement_device_type  'Dectris Eiger2 9M'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1112
_diffrn_reflns_av_unetI/netI     0.0701
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.779
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            96062
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.779
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.441
_diffrn_reflns_theta_min         0.788
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.002
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_description       block
_exptl_crystal_F_000             3012
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.189
_refine_diff_density_min         -1.726
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.229
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     875
_refine_ls_number_reflns         16481
_refine_ls_number_restraints     558
_refine_ls_restrained_S_all      1.227
_refine_ls_R_factor_all          0.1959
_refine_ls_R_factor_gt           0.1209
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3128
_refine_ls_wR_factor_ref         0.3881
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7673
_reflns_number_total             16481
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc06872e2.cif
_cod_data_source_block           hmt_2_12_4x
_cod_depositor_comments          'Adding full bibliography for 7129804.cif.'
_cod_database_code               7129804
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.952
_shelx_estimated_absorpt_t_min   0.906
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C2: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 within
1.7A
C2 \\sim O01J: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
C02Q \\sim C02M \\sim O01E: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 1.7A
C8 \\sim C2 \\sim O01J: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 1.7A
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.08 within 1.7A
Uanis(C2) = Uanis(C8) = Uanis(C1)
3. Others
 Sof(H2AA)=Sof(H2AB)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=1-FVAR(1)
 Sof(H2BC)=Sof(H2BD)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=FVAR(1)
 Fixed Sof: H01F(0.5) C02M(0.5) H02M(0.5) H02N(0.5) C02Q(0.5) H02O(0.5)
 H02P(0.5) H02Q(0.5)
4.a Riding coordinates:
 C1(H1A,H1B,H1C)
4.b Secondary CH2 refined with riding coordinates:
 C02M(H02M,H02N), C2(H2AA,H2AB), C2(H2BC,H2BD)
4.c Aromatic/amide H refined with riding coordinates:
 C00O(H00O), C00Q(H00Q), C00U(H00U), C00W(H00W), C010(H010), C012(H012),
 C016(H016), C018(H018), C01D(H01J), C01F(H01K), C01I(H01L), C01K(H01S),
 C01M(H01M), C01O(H01O), C01P(H01P), C01T(H01T), C021(H021), C022(H022),
 C023(H023), C025(H025), C026(H026), C029(H029), C02B(H02B), C02C(H02C),
 C02E(H02X), C02F(H02F), C02G(H02G), C02J(H02K), C02K(H02L)
4.d Idealised Me refined as rotating group:
 C019(H01A,H01B,H01C), C01A(H01D,H01E,H01F), C01C(H01G,H01H,H01I), C01Y(H01N,
 H01Q,H01R), C024(H02R,H02S,H02T), C02D(H02A,H02D,H02E), C02H(H02H,H02I,H02J),
 C02L(H02Y,H,HA), C02N(H02Z,HB,HC), C02O(H02U,H02V,H02W), C02Q(H02O,H02P,H02Q),
 C8(H8A,H8B,H8C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              26244
_shelx_fab_checksum              83595
_olex2_submission_special_instructions 'No special instructions were received'