Bis-Dithiocarbamates derived from 1,10-diaza-18-crown-6 as ligand tectons for 1D, 2D and 3D supramolecular structure arrangements
Arenaza-Corona, Antonino; Villamil-Ramos, Raúl; Guerrero-Álvarez, Jorge; Höpfl, Herbert; Barba, Victor; CrystEngComm 22 (2020) 1063–1077; doi:10.1039/C9CE01755K

data_7239653
_publ_section_title
;
 Bis-Dithiocarbamates derived from 1,10-diaza-18-crown-6 as ligand tectons
 for 1D, 2D and 3D supramolecular structure arrangements
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1063
_journal_page_last               1077
_journal_paper_doi               10.1039/C9CE01755K
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'C13 H25 N2 O4 Rb S2'
_chemical_formula_sum            'C13 H25 N2 O4 Rb S2'
_chemical_formula_weight         422.94
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-01-19
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2019-08-01 deposited with the CCDC.	2019-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                101.882(7)
_cell_angle_beta                 101.773(6)
_cell_angle_gamma                107.864(7)
_cell_formula_units_Z            2
_cell_length_a                   8.5349(6)
_cell_length_b                   10.0169(9)
_cell_length_c                   11.8510(7)
_cell_measurement_reflns_used    3213
_cell_measurement_temperature    99.98(11)
_cell_measurement_theta_max      28.6570
_cell_measurement_theta_min      2.7280
_cell_volume                     904.01(13)
_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
;
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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0769
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_details
;
  1 omega  -34.00   28.00   1.0000   11.6350
omega____ theta____ kappa____ phi______ frames
    -       15.2374  -57.0000   60.0000 62

  2 omega  -20.00   53.00   1.0000   11.6350
omega____ theta____ kappa____ phi______ frames
    -       15.2374  -99.0000  -60.0000 73

  3 omega  -52.00   17.00   1.0000   11.6350
omega____ theta____ kappa____ phi______ frames
    -       15.2374  -57.0000 -150.0000 69

  4 omega    0.00   65.00   1.0000   11.6350
omega____ theta____ kappa____ phi______ frames
    -       15.2374   57.0000   30.0000 65

  5 omega  -10.00   62.00   1.0000   11.6350
omega____ theta____ kappa____ phi______ frames
    -       15.2374   77.0000 -180.0000 72

  6 omega  -77.00  -52.00   1.0000   11.6350
omega____ theta____ kappa____ phi______ frames
    -      -16.0187  141.0000   -0.0000 25

  7 omega  -76.00  -51.00   1.0000   11.6350
omega____ theta____ kappa____ phi______ frames
    -      -16.0187  -77.0000  120.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0204814000
_diffrn_orient_matrix_UB_12      0.0154691000
_diffrn_orient_matrix_UB_13      -0.0557744000
_diffrn_orient_matrix_UB_21      0.0249581000
_diffrn_orient_matrix_UB_22      0.0751937000
_diffrn_orient_matrix_UB_23      0.0309387000
_diffrn_orient_matrix_UB_31      0.0852360000
_diffrn_orient_matrix_UB_32      0.0119447000
_diffrn_orient_matrix_UB_33      -0.0028757000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.850
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7505
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.053
_diffrn_reflns_theta_min         2.617
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.986
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60810
_exptl_absorpt_correction_type   multi-scan
_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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.554
_exptl_crystal_description       prism
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         4110
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0374
_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^)+(0.0220P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0690
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3484
_reflns_number_total             4110
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01755k2.cif
_cod_data_source_block           e59vb
_cod_depositor_comments
;Adding full bibliography for 7239651--7239656.cif.

 Adding full bibliography for 7239651--7239656.cif.
;
_cod_database_code               7239653
_chemical_oxdiff_formula         'C H N O S Rb'
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11B,H11A), C12(H12A,H12B)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'