Electronic and interfacial behavior of gemini metallosurfactants with copper(ii)/pseudohalide cascade cores.
Verani, Cláudio N; Shanmugam, Rama; Xavier, Fernando R.; Allard, Marco M.; Kpogo, Kenneth Kwame; Dalton transactions (Cambridge, England : 2003) 42 (2013) 15296–15306; doi:10.1039/c3dt50788b

data_7023144
_publ_section_title
;
 Electronic and interfacial behavior of gemini metallosurfactants with
 copper(ii)/pseudohalide cascade cores.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15296
_journal_page_last               15306
_journal_paper_doi               10.1039/c3dt50788b
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C25.9 H42.81 Cu N4 S2'
_chemical_formula_sum            'C26 H44 Cu N4 S2'
_chemical_formula_weight         540.31
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-07-01
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_audit_update_record
;
2013-06-11 # Formatted by publCIF
;
_cell_angle_alpha                95.938(5)
_cell_angle_beta                 93.197(6)
_cell_angle_gamma                107.840(4)
_cell_formula_units_Z            2
_cell_length_a                   6.7556(5)
_cell_length_b                   8.7566(5)
_cell_length_c                   24.7229(17)
_cell_measurement_temperature    100(2)
_cell_volume                     1378.80(16)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.793
_diffrn_measured_fraction_theta_max 0.833
_diffrn_measurement_device_type  'Bruker X8 APEX-II'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.1290
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5696
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.50
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.964
_exptl_absorpt_correction_T_max  0.9561
_exptl_absorpt_correction_T_min  0.8180
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             578
_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.047
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         5696
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.1411
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0321P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.1000
_reflns_number_gt                3183
_reflns_number_total             5696
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50788b.txt
_cod_data_source_block           gmas
_cod_database_code               7023144
_olex2_refinement_description
;
1. Others
 Fixed Sof: C1A(0.5) H1AA(0.5) H1AB(0.5) C1B(0.5) H1BA(0.5) H1BB(0.5) C1C(0.5)
 H1CA(0.5) H1CB(0.5) C1D(0.5) H1DA(0.5) H1DB(0.5) C1E(0.5) H1EA(0.5) H1EB(0.5)
 C1F(0.5) H1FA(0.5) H1FB(0.5) C1G(0.5) H1GA(0.5) H1GB(0.5) C1H(0.5) H1HA(0.5)
 H1HB(0.5) C1I(0.5) H1IA(0.5) H1IB(0.5) C1J(0.5) H1JA(0.5) H1JB(0.5) C1K(0.5)
 H1KA(0.5) H1KB(0.5) C1L(0.5) H1LA(0.5) H1LB(0.5) C1M(0.5) H1MA(0.5) H1MB(0.5)
 C1N(0.5) H1NA(0.5) H1NB(0.5) C1O(0.5) H1OA(0.5) H1OB(0.5) C1P(0.5) H1PA(0.5)
 H1PB(0.5) C1Q(0.5) H1QA(0.5) H1QB(0.5) C1R(0.5) H1RA(0.5) H1RB(0.5) H1RC(0.5)
 C8(0.5) H8A(0.5) H8B(0.5) C9(0.5) H9A(0.5) H9B(0.5) C10(0.5) H10A(0.5)
 H10B(0.5) C11(0.5) H11A(0.5) H11B(0.5) C12(0.5) H12A(0.5) H12B(0.5) C13(0.5)
 H13A(0.5) H13B(0.5) C14(0.5) H14A(0.5) H14B(0.5) C15(0.5) H15A(0.5) H15B(0.5)
 C16(0.5) H16A(0.5) H16B(0.5) C17(0.5) H17A(0.5) H17B(0.5) C18(0.5) H18A(0.5)
 H18B(0.5) C19(0.5) H19A(0.5) H19B(0.5) C20(0.5) H20A(0.5) H20B(0.5) C21(0.5)
 H21A(0.5) H21B(0.5) C22(0.5) H22A(0.5) H22B(0.5) C23(0.5) H23A(0.5) H23B(0.5)
 C24(0.5) H24A(0.5) H24B(0.5) H24C(0.5)
 Fixed Uiso: H1(0.033) H1AA(0.03) H1AB(0.03) H1BA(0.039) H1BB(0.039)
 H1CA(0.035) H1CB(0.035) H1DA(0.035) H1DB(0.035) H1EA(0.039) H1EB(0.039)
 H1FA(0.047) H1FB(0.047) H1GA(0.043) H1GB(0.043) H1HA(0.04) H1HB(0.04)
 H1IA(0.036) H1IB(0.036) H1JA(0.042) H1JB(0.042) H1KA(0.046) H1KB(0.046)
 H1LA(0.046) H1LB(0.046) H1MA(0.044) H1MB(0.044) H1NA(0.041) H1NB(0.041)
 H1OA(0.04) H1OB(0.04) H1PA(0.044) H1PB(0.044) H1QA(0.035) H1QB(0.035)
 H1RA(0.062) H1RB(0.062) H1RC(0.062) H1SA(0.038) H1SB(0.038) H2(0.039)
 H3(0.044) H4(0.042) H6A(0.058) H6B(0.058) H8A(0.069) H8B(0.069) H9A(0.037)
 H9B(0.037) H10A(0.038) H10B(0.038) H11A(0.05) H11B(0.05) H12A(0.05) H12B(0.05)
 H13A(0.038) H13B(0.038) H14A(0.044) H14B(0.044) H15A(0.034) H15B(0.034)
 H16A(0.051) H16B(0.051) H17A(0.038) H17B(0.038) H18A(0.046) H18B(0.046)
 H19A(0.043) H19B(0.043) H20A(0.05) H20B(0.05) H21A(0.053) H21B(0.053)
 H22A(0.028) H22B(0.028) H23A(0.043) H23B(0.043) H24A(0.07) H24B(0.07)
 H24C(0.07)
 Fixed X: H1(0.8307) H1AA(0.8035) H1AB(0.5676) H1BA(0.6243) H1BB(0.6977)
 H1CA(1.0518) H1CB(0.9696) H1DA(0.9161) H1DB(0.83) H1EA(1.1721) H1EB(1.2619)
 H1FA(1.0431) H1FB(1.1171) H1GA(1.4708) H1GB(1.3957) H1HA(1.3326) H1HB(1.26)
 H1IA(1.6903) H1IB(1.6237) H1JA(1.5448) H1JB(1.4824) H1KA(1.9089) H1KB(1.8482)
 H1LA(1.7582) H1LB(1.6928) H1MA(2.0506) H1MB(2.1177) H1NA(1.9324) H1NB(1.9874)
 H1OA(2.3525) H1OB(2.297) H1PA(2.1979) H1PB(2.1551) H1QA(2.5208) H1QB(2.5608)
 H1RA(2.3937) H1RB(2.6362) H1RC(2.4678) H1SA(0.9195) H1SB(0.6724) H2(0.8001)
 H3(0.6559) H4(0.5822) H6A(0.4865) H6B(0.6621) H8A(0.7879) H8B(0.7314)
 H9A(1.1514) H9B(1.0864) H10A(1.0094) H10B(0.9559) H11A(1.3749) H11B(1.3183)
 H12A(1.1825) H12B(1.2194) H13A(1.5494) H13B(1.587) H14A(1.4393) H14B(1.3989)
 H15A(1.7683) H15B(1.8085) H16A(1.6143) H16B(1.6566) H17A(1.9859) H17B(2.0244)
 H18A(1.8298) H18B(1.8543) H19A(2.2032) H19B(2.2254) H20A(2.0818) H20B(2.0598)
 H21A(2.4548) H21B(2.431) H22A(2.2674) H22B(2.2878) H23A(2.6359) H23B(2.6653)
 H24A(2.4971) H24B(2.7135) H24C(2.497)
 Fixed Y: H1(0.2419) H1AA(0.4353) H1AB(0.324) H1BA(0.1066) H1BB(0.2621)
 H1CA(0.2909) H1CB(0.125) H1DA(0.155) H1DB(-0.0111) H1EA(-0.0018) H1EB(0.1684)
 H1FA(-0.1366) H1FB(0.0329) H1GA(0.0554) H1GB(-0.1153) H1HA(-0.0739) H1HB(-
 0.2444) H1IA(-0.0505) H1IB(-0.2147) H1JA(-0.1994) H1JB(-0.3631) H1KA(-0.1685)
 H1KB(-0.3306) H1LA(-0.3181) H1LB(-0.4811) H1MA(-0.4448) H1MB(-0.2802) H1NA(-
 0.5985) H1NB(-0.4353) H1OA(-0.3872) H1OB(-0.5514) H1PA(-0.5408) H1PB(-0.7036)
 H1QA(-0.6384) H1QB(-0.4798) H1RA(-0.7977) H1RB(-0.6953) H1RC(-0.6338)
 H1SA(0.4334) H1SB(0.3636) H2(-0.0182) H3(-0.2366) H4(-0.1871) H6A(0.099)
 H6B(0.0239) H8A(0.254) H8B(0.1103) H9A(0.3102) H9B(0.154) H10A(0.1406) H10B(-
 0.0139) H11A(0.1894) H11B(0.0308) H12A(-0.1348) H12B(0.021) H13A(-0.0752)
 H13B(0.0814) H14A(-0.087) H14B(-0.2441) H15A(-0.1848) H15B(-0.0278) H16A(-
 0.3536) H16B(-0.1965) H17A(-0.2947) H17B(-0.142) H18A(-0.4737) H18B(-0.323)
 H19A(-0.3978) H19B(-0.2507) H20A(-0.4378) H20B(-0.5848) H21A(-0.363) H21B(-
 0.513) H22A(-0.6972) H22B(-0.5478) H23A(-0.6314) H23B(-0.4712) H24A(-0.7962)
 H24B(-0.6682) H24C(-0.642)
 Fixed Z: H1(0.5279) H1AA(0.3002) H1AB(0.3021) H1BA(0.2478) H1BB(0.2166)
 H1CA(0.2463) H1CB(0.2721) H1DA(0.1598) H1DB(0.1853) H1EA(0.2121) H1EB(0.1893)
 H1FA(0.1198) H1FB(0.0959) H1GA(0.1207) H1GB(0.1437) H1HA(0.032) H1HB(0.0552)
 H1IA(0.0532) H1IB(0.0803) H1JA(-0.0338) H1JB(-0.0064) H1KA(-0.0144)
 H1KB(0.014) H1LA(-0.0989) H1LB(-0.0705) H1MA(-0.0449) H1MB(-0.0718) H1NA(-
 0.1341) H1NB(-0.1618) H1OA(-0.1375) H1OB(-0.1099) H1PA(-0.2233) H1PB(-0.1951)
 H1QA(-0.1714) H1QB(-0.2012) H1RA(-0.2592) H1RB(-0.2547) H1RC(-0.2864)
 H1SA(0.3093) H1SB(0.2942) H2(0.5481) H3(0.4798) H4(0.392) H6A(0.3482)
 H6B(0.3276) H8A(0.2227) H8B(0.2595) H9A(0.2531) H9B(0.2847) H10A(0.1689)
 H10B(0.2012) H11A(0.1929) H11B(0.2233) H12A(0.1395) H12B(0.1082) H13A(0.1573)
 H13B(0.1263) H14A(0.0425) H14B(0.0735) H15A(0.0931) H15B(0.062) H16A(0.0091)
 H16B(-0.0219) H17A(0.0284) H17B(-0.0049) H18A(-0.0527) H18B(-0.0864) H19A(-
 0.0365) H19B(-0.0714) H20A(-0.1515) H20B(-0.1166) H21A(-0.1362) H21B(-0.1021)
 H22A(-0.1823) H22B(-0.2164) H23A(-0.1697) H23B(-0.1985) H24A(-0.2529) H24B(-
 0.2635) H24C(-0.2825)
;