Helicity adaptation within a quadruply stranded helicate by encapsulation.
Lin, Qi; Gao, Lei; Kauffmann, Brice; Zhang, Jiajia; Ma, Chunmiao; Luo, Dan; Gan, Quan; Chemical communications (Cambridge, England) 54 (2018) 13447–13450; doi:10.1039/c8cc07932c

data_7122552
_publ_section_title
;
 Helicity adaptation within a quadruply stranded helicate by
 encapsulation.
;
_journal_issue                   95
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13447
_journal_page_last               13450
_journal_paper_doi               10.1039/c8cc07932c
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety
'C128 H124 F4 N24 O16 Pd2, 4(B F4), 4(C2 H3 N)'
_chemical_formula_sum            'C136 H140 B4 F20 N30 O14 Pd2'
_chemical_formula_weight         3054.81
_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
_audit_creation_date             2018-09-12
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-09-12 deposited with the CCDC.
2018-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                74.712(10)
_cell_angle_beta                 66.581(8)
_cell_angle_gamma                78.682(9)
_cell_formula_units_Z            1
_cell_length_a                   17.0266(2)
_cell_length_b                   17.8919(5)
_cell_length_c                   18.1716(6)
_cell_measurement_reflns_used    22838
_cell_measurement_temperature    100
_cell_measurement_theta_max      62.0000
_cell_measurement_theta_min      3.0000
_cell_volume                     4873.8(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0962
_diffrn_reflns_av_unetI/netI     0.0993
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_number            16426
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        65.299
_diffrn_reflns_theta_max         65.299
_diffrn_reflns_theta_min         2.708
_exptl_absorpt_coefficient_mu    2.099
_exptl_absorpt_correction_T_max  22
_exptl_absorpt_correction_T_min  11
_exptl_absorpt_correction_type   cylinder
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.041
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             1570
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.103
_refine_diff_density_min         -1.053
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     938
_refine_ls_number_reflns         16426
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0879
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1792P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2279
_refine_ls_wR_factor_ref         0.2416
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12813
_reflns_number_total             16426
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc07932c2.cif
_cod_data_source_block           full_a-sr
_cod_depositor_comments
'Adding full bibliography for 7122551--7122554.cif.'
_cod_database_code               7122552
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.679
_shelx_estimated_absorpt_t_min   0.679
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C029(H029), C02D(H02N), C02F(H02P), C02O(H02Z)
2.b Secondary CH2 refined with riding coordinates:
 C01P(H01B,H01C), C020(H02A,H02B), C028(H02F,H02G), C02C(H02L,H02M)
2.c Aromatic/amide H refined with riding coordinates:
 N00A(H00A), N00D(H00D), N00G(H00G), N00J(H00J), C00T(H00T), C00Z(H00Z),
 C010(H010), C012(H012), C01A(H01A), C01F(H01F), C01G(H01G), C01K(H01K),
 C01O(H01O), C01Q(H01Q), C01R(H01R), C01U(H01U), C01V(H01V), C01X(H01X),
 C022(H022), C024(H024), C025(H025), C026(H026), C027(H027), C02B(H02K),
 C02E(H02O), C02H(H02Q)
2.d Idealised Me refined as rotating group:
 C023(H02C,H02D,H02E), C02A(H02H,H02I,H02J), C02I(H02R,H02S,H02T), C02M(H02U,
 H02V,H02W), C02N(H02X,H02Y,H), C02Q(H02,HA,HB), C02R(H2AA,HC,HD), C02S(H3AA,HE,
 HF), C02T(H0AA,HG,HH), C02V(H1AA,HI,HJ)
;
_shelx_res_checksum              92782
_shelx_hkl_checksum              87441
_olex2_submission_special_instructions 'No special instructions were received'