A ligand strand that displays anion-dependant reactivity with acetonitrile; formation of either a mononuclear complex or head-to-tail circular helicate.
Clemett, Christopher J.; Faulkner, Robert A.; Rice, Craig R.; Slater, Christopher; Wedge, Christopher J.; Whitehead, Martina; Dalton transactions (Cambridge, England : 2003) 48 (2019) 8427–8432; doi:10.1039/c9dt01063g

data_7701765
_publ_section_title
;
 A ligand strand that displays anion-dependant reactivity with
 acetonitrile; formation of either a mononuclear complex or head-to-tail
 circular helicate.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8427
_journal_page_last               8432
_journal_paper_doi               10.1039/c9dt01063g
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety
'C120 H92 Cu4 N28 S8, 8(C F3 O3 S), 2(C2 H3 N), 2(C1 H1.5 N), 1(O), 1(C2 H3)'
_chemical_formula_sum            'C136 H104 Cu4 F24 N32 O25.001 S16'
_chemical_formula_weight         3809.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_Int_Tables_number      15
_audit_creation_date             2017-03-23
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2017-09-16 deposited with the CCDC.	2019-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.1214(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   40.4596(19)
_cell_length_b                   17.1105(8)
_cell_length_c                   23.5882(12)
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.98
_cell_measurement_theta_min      2.20
_cell_volume                     16264.5(14)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.9906
_diffrn_measured_fraction_theta_max 0.9906
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0773
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            80137
_diffrn_reflns_theta_full        30.5858
_diffrn_reflns_theta_max         30.59
_diffrn_reflns_theta_min         2.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.5557
_exptl_crystal_description       block
_exptl_crystal_F_000             7745.6093
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.5233
_refine_diff_density_min         -1.6240
_refine_diff_density_rms         0.2016
_refine_ls_d_res_high            0.6984
_refine_ls_d_res_low             9.5778
_refine_ls_goodness_of_fit_ref   1.0765
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    101
_refine_ls_number_parameters     1096
_refine_ls_number_reflns         24779
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.0757
_refine_ls_R_factor_all          0.1297
_refine_ls_R_factor_gt           0.0753
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0972P)^2^+49.1930P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1820
_refine_ls_wR_factor_ref         0.2180
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              57
_reflns_limit_h_min              -57
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              33
_reflns_limit_l_min              0
_reflns_number_gt                15281
_reflns_number_total             24779
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c9dt01063g2.cif
_cod_data_source_block           mo_Chris_Trif_LT5_0m
_cod_database_code               7701765
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C8, O12, C70, C71, C68, C69
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.006
3. Uiso/Uaniso restraints and constraints
C8 \\sim O12 \\sim C70 \\sim C71 \\sim C68 \\sim C69: within 2A with sigma of
0.003 and sigma for terminal atoms of 0.006
Uanis(C70) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(O12) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C70)=Sof(C71)=Sof(H71a)=Sof(H71b)=Sof(H71c)=1-FVAR(1)
 Sof(O12)=Sof(C68)=Sof(C69)=Sof(H69a)=Sof(H69b)=Sof(H69c)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 N4(H4), N5(H5), N11(H11), N14(H14), C1(H1), C2(H2), C3(H3), C4(H4a), C7(H7),
 C12(H12), C13(H13), C14(H14a), C15(H15), C18(H18), C19(H19), C20(H20),
 C21(H21), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
  C32(H32), C33(H33), C36(H36), C41(H41), C42(H42), C43(H43), C44(H44),
 C47(H47), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52), C53(H53), C56(H56),
  C63(H63)
5.b Idealised Me refined as rotating group:
 C10(H10a,H10b,H10c), C39(H39a,H39b,H39c), C67(H67a,H67b,H67c), C71(H71a,H71b,
 H71c), C69(H69a,H69b,H69c)
;
_olex2_submission_special_instructions 'No special instructions were received'