Hierarchical self-assembly of helical coordination polymers and formation of a lamellar structure via the cooperativity of two-step Ag(i) coordination and π-π interactions.
Wang, Shi; Bai, Dongya; Wang, Yanbo; Fu, Jiya; Zhu, Junyan; Fang, Xiaomin; Nanoscale 12 (2020) 10972–10976; doi:10.1039/d0nr00299b

data_1558081
_publ_section_title
;
 Hierarchical self-assembly of helical coordination polymers and formation
 of a lamellar structure via the cooperativity of two-step Ag(i)
 coordination and \p-\p interactions.
;
_journal_issue                   20
_journal_name_full               Nanoscale
_journal_page_first              10972
_journal_page_last               10976
_journal_paper_doi               10.1039/d0nr00299b
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety
'C44 H28 Ag2 N8, 2(B F4), 2(C3 H7 N O), 2(H2 O)'
_chemical_formula_sum            'C50 H46 Ag2 B2 F8 N10 O4'
_chemical_formula_weight         1240.33
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-07-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-10 deposited with the CCDC.	2020-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.0258(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.76962(15)
_cell_length_b                   15.5527(2)
_cell_length_c                   14.3675(2)
_cell_measurement_reflns_used    4619
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.6480
_cell_measurement_theta_min      3.8090
_cell_volume                     2589.80(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
  1 omega  -40.00   -6.00   0.5000    1.6000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   57.0000  -30.0000 68

  2 omega    9.00   34.00   0.5000    1.6000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   57.0000  -30.0000 50

  3 omega  -36.00   35.00   0.5000    1.6000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   37.0000 -150.0000 142

  4 omega   50.00  103.00   0.5000    1.6000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   57.0000 -150.0000 106

  5 omega   76.00  103.00   0.5000    1.6000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000    0.0000 54

  6 omega   58.00  110.00   0.5000    1.6000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000 -150.0000 104

  7 omega   68.00  104.00   0.5000    1.6000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   57.0000 -120.0000 72

  8 omega   59.00  104.00   0.5000    1.6000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000 -180.0000 90

  9 omega   57.00  106.00   0.5000    1.6000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000   90.0000 98

 10 omega   81.00  107.00   0.5000    1.6000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000  150.0000 52

 11 omega   51.00   83.00   0.5000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -120.0000 64

 12 omega   37.00   90.00   0.5000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000    0.0000 106

 13 omega   46.00  105.00   0.5000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   30.0000 118

 14 omega  104.00  173.00   0.5000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -30.0000 138

 15 omega  124.00  149.00   0.5000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000  -90.0000 50

 16 omega   64.00   90.00   0.5000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -60.0000 52

 17 omega   44.00   96.00   0.5000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   60.0000 104

 18 omega   37.00   91.00   0.5000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  150.0000 108

 19 omega   55.00   82.00   0.5000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   90.0000 54

 20 omega   38.00   76.00   0.5000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -60.0000 76

 21 omega   89.00  115.00   0.5000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000  -90.0000 52

 22 omega   43.00  125.00   0.5000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000 -180.0000 164
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.1237234000
_diffrn_orient_matrix_UB_12      0.0350954000
_diffrn_orient_matrix_UB_13      -0.0274389000
_diffrn_orient_matrix_UB_21      0.0484065000
_diffrn_orient_matrix_UB_22      0.0867491000
_diffrn_orient_matrix_UB_23      -0.0272134000
_diffrn_orient_matrix_UB_31      -0.0043604000
_diffrn_orient_matrix_UB_32      -0.0325784000
_diffrn_orient_matrix_UB_33      -0.1017594000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10343
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.058
_diffrn_reflns_theta_max         67.058
_diffrn_reflns_theta_min         3.814
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.791
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.1833
_exptl_crystal_size_mid          0.1496
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         4622
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0702P)^2^+0.1233P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1169
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3978
_reflns_number_total             4622
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nr00299b2.cif
_cod_data_source_block           201807315
_cod_depositor_comments          'Adding full bibliography for 1558081.cif.'
_cod_database_code               1558081
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C25H23O2N5B1Ag1
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N5-C24
 1.45 with sigma of 0.02
 N5-C24A
 1.45 with sigma of 0.02
 N5-C25
 1.45 with sigma of 0.02
 N5-C25A
 1.45 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq, Uanis(N5) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C25A) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C24A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C23) = Uanis(C23A)
Uanis(C24) = Uanis(C24A)
Uanis(C25) = Uanis(C25A)
4. Others
 Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C25A)=
 Sof(H25D)=Sof(H25E)=Sof(H25F)=1-FVAR(1)
 Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25)=Sof(H25A)=
 Sof(H25B)=Sof(H25C)=FVAR(1)
5.a Free rotating group:
 O1(H1A,H1B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C13(H13), C14(H14), C16(H16),
 C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C23A(H23A)
5.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C24A(H24D,H24E,H24F), C25(H25A,H25B,H25C), C25A(H25D,
 H25E,H25F)
;
_olex2_submission_special_instructions 'No special instructions were received'