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_7701764
_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         'C28 H20 Cu N6 S2, 2(Cl O4), C2 H3 N'
_chemical_formula_sum            'C30 H23 Cl2 Cu N7 O8 S2'
_chemical_formula_weight         808.14
_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'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_audit_creation_date             2017-09-05
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2017-09-16 deposited with the CCDC.	2019-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.1473(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3506(6)
_cell_length_b                   40.5564(19)
_cell_length_c                   7.2871(3)
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.69
_cell_measurement_theta_min      2.40
_cell_volume                     3222.2(3)
_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)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.9957
_diffrn_measured_fraction_theta_max 0.9957
_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  0.0639
_diffrn_reflns_av_unetI/netI     0.0828
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_k_min       -57
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            36822
_diffrn_reflns_theta_full        30.0338
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.40
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.037
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.6658
_exptl_crystal_description       plate
_exptl_crystal_F_000             1648.2125
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.1352
_refine_diff_density_min         -1.2038
_refine_diff_density_rms         0.2436
_refine_ls_d_res_high            0.7100
_refine_ls_d_res_low             8.4867
_refine_ls_goodness_of_fit_ref   1.0893
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    45
_refine_ls_number_parameters     480
_refine_ls_number_reflns         9398
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.0875
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0669
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1601
_refine_ls_wR_factor_ref         0.1815
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              57
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_gt                6327
_reflns_number_total             9398
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c9dt01063g2.cif
_cod_data_source_block           mo_ChrisC_22_ClO4_4_0ma
_cod_database_code               7701764
_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
 O3, O13, O1, O14, O1aa, O10, O0aa
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.006
3. Uiso/Uaniso restraints and constraints
O3 \\sim O14 \\sim O1aa \\sim O10 \\sim O0aa \\sim O13 \\sim O1: within 2A with
sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(O1aa) \\sim Ueq, Uanis(O0aa) \\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(O14)
\\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
4. Others
 Sof(O1)=Sof(O0aa)=Sof(O1aa)=1-FVAR(1)
 Sof(O10)=Sof(O13)=Sof(O14)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 N6(H6), N11(H11), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27), C28(H28),
 C30(H30), C32(H32), C34(H34), C36(H36), C39(H39), C41(H41), C43(H43), C44(H44),
  C45(H45), C46(H46), C6(H6a), C2(H2)
5.b Idealised Me refined as rotating group:
 C0aa(H0aa,H0ab,H0ac)
;
_olex2_submission_special_instructions 'No special instructions were received'