Assembly of BF4−, PF6−, ClO4− and F− with trinuclear copper(i) acetylide complexes bearing amide groups: structural diversity, photophysics and anion binding properties
Shi, Hua-Yun; Huang, Yong-Liang; Sun, Jia-Kai; Jiang, Ji-Jun; Luo, Zhi-Xing; Ling, Hui-Tao; Lam, Chi-Keung; Chao, Hsiu-Yi; RSC Advances 5 (2015) 89669–; doi:10.1039/C5RA18534C

data_7236000
_publ_section_title
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 Assembly of BF4&#x2212;, PF6&#x2212;, ClO4&#x2212; and F&#x2212; with
 trinuclear copper(i) acetylide complexes bearing amide groups: structural
 diversity, photophysics and anion binding properties
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_journal_issue                   109
_journal_name_full               'RSC Advances'
_journal_page_first              89669
_journal_paper_doi               10.1039/C5RA18534C
_journal_volume                  5
_journal_year                    2015
_chemical_formula_moiety         'C107 H84 Cu3 F6 N2 O2 P6, B F4'
_chemical_formula_sum            'C107 H84 B Cu3 F10 N2 O2 P6'
_chemical_formula_weight         2007.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-08-21
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4813)
;
_audit_update_record
;
2015-09-01 deposited with the CCDC.
2015-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.1740(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.9632(4)
_cell_length_b                   22.3042(3)
_cell_length_c                   30.6835(4)
_cell_measurement_temperature    293(2)
_cell_volume                     20117.2(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL-1997 (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            55840
_diffrn_reflns_theta_full        67.03
_diffrn_reflns_theta_max         67.03
_diffrn_reflns_theta_min         2.74
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.201
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             8224
_platon_squeeze_details
;
;
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1180
_refine_ls_number_reflns         17654
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0604P)^2^+17.5042P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1133
_reflns_number_gt                15023
_reflns_number_total             17654
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra18534c2.cif
_cod_data_source_block           1
_cod_database_code               7236000
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H2(0.106) H3(0.061) H6(0.099) H7(0.067) H8(0.057) H9(0.059)
 H10(0.082) H11(0.063) H12(0.072) H13(0.066) H14(0.106) H15(0.101) H16(0.083)
 H17(0.046) H19(0.061) H20(0.064) H21(0.068) H22(0.062) H23(0.06) H24(0.058)
 H25(0.076) H26(0.05) H27(0.048) H28(0.068) H30(0.065) H31(0.063) H32(0.059)
 H33(0.063) H34(0.051) H36(0.071) H38(0.046) H39(0.06) H40(0.051) H41(0.057)
 H42(0.058) H43(0.065) H44(0.06) H45(0.073) H46(0.045) H47(0.059) H48(0.046)
 H49(0.082) H50(0.053) H51(0.042) H52(0.04) H53(0.052) H55(0.042) H56(0.057)
 H59(0.049) H60(0.054) H61(0.051) H62(0.044) H63(0.064) H64(0.044) H65(0.06)
 H67A(0.04) H67B(0.04) H68(0.045) H69A(0.034) H69B(0.034) H70(0.05) H71(0.064)
 H74(0.048) H75(0.04) H79(0.049) H80(0.043) H91(0.05) H93(0.049) H95A(0.032)
 H95B(0.032) H96(0.039) H97(0.051) H99(0.039) H100(0.043) H101(0.049)
 H102(0.049) H105(0.035) H106(0.041) H109(0.041) H112(0.04) H118(0.037)
 H120(0.118) H1(0.046) H2A(0.039)
 Fixed X: H2(0.0681) H3(0.5075) H6(0.5996) H7(0.0799) H8(0.4685) H9(0.0547)
 H10(0.5787) H11(0.5352) H12(0.1828) H13(0.3114) H14(0.0863) H15(0.4798)
 H16(0.112) H17(0.1915) H19(0.121) H20(0.3179) H21(0.1637) H22(0.3493)
 H23(0.4055) H24(0.4667) H25(0.239) H26(0.2844) H27(0.3213) H28(0.2652)
 H30(0.2943) H31(0.0567) H32(0.5106) H33(0.4338) H34(0.4145) H36(0.1473)
 H38(0.3294) H39(0.262) H40(0.1687) H41(0.4187) H42(-0.0236) H43(0.342)
 H44(0.0986) H45(0.3159) H46(0.467) H47(0.3631) H48(0.4544) H49(0.4577)
 H50(0.2736) H51(0.395) H52(0.1048) H53(0.0942) H55(0.4257) H56(0.3456)
 H59(0.1756) H60(0.3898) H61(0.0138) H62(0.4704) H63(0.4181) H64(0.3439)
 H65(0.2219) H67A(0.215) H67B(0.2667) H68(0.4563) H69A(0.242) H69B(0.2563)
 H70(0.2915) H71(0.0916) H74(0.392) H75(0.3873) H79(0.3097) H80(0.45)
 H91(0.4057) H93(0.3645) H95A(0.4444) H95B(0.4202) H96(0.3425) H97(0.3636)
 H99(0.1548) H100(0.2541) H101(0.2659) H102(0.2277) H105(0.2602) H106(0.271)
 H109(0.3578) H112(0.3978) H118(0.2106) H120(0.0389) H1(0.4461) H2A(0.137)
 Fixed Y: H2(0.8424) H3(0.951) H6(0.5434) H7(1.086) H8(1.1671) H9(1.3271)
 H10(0.6155) H11(0.8603) H12(1.0207) H13(1.1376) H14(0.9141) H15(0.4614)
 H16(1.0652) H17(1.0254) H19(1.0709) H20(0.6234) H21(0.9042) H22(1.2141)
 H23(1.2196) H24(1.1757) H25(0.6956) H26(1.0936) H27(0.8463) H28(0.6286)
 H30(0.984) H31(0.8027) H32(0.8216) H33(0.7552) H34(1.0364) H36(0.8311)
 H38(1.1141) H39(0.6657) H40(0.9002) H41(0.7226) H42(1.3389) H43(0.6722)
 H44(0.7389) H45(1.0822) H46(1.0741) H47(0.7691) H48(1.003) H49(0.5346)
 H50(0.658) H51(0.9478) H52(1.0783) H53(1.248) H55(0.762) H56(1.1616)
 H59(0.7555) H60(0.8841) H61(1.2579) H62(0.6927) H63(1.2405) H64(1.06)
 H65(0.7927) H67A(0.8993) H67B(0.8853) H68(0.8726) H69A(0.927) H69B(0.8709)
 H70(1.1033) H71(0.8825) H74(0.833) H75(0.7024) H79(0.7621) H80(1.0671)
 H91(0.9851) H93(0.8343) H95A(0.9907) H95B(0.9278) H96(0.7706) H97(1.1146)
 H99(1.0094) H100(0.7545) H101(0.9387) H102(0.7549) H105(1.1101) H106(1.0147)
 H109(0.8854) H112(1.0373) H118(1.1784) H120(0.8828) H1(0.6347) H2A(1.2086)
 Fixed Z: H2(0.2603) H3(0.0982) H6(0.4555) H7(0.2465) H8(0.3388) H9(-0.0633)
 H10(0.3992) H11(0.1274) H12(0.3368) H13(0.3872) H14(0.1468) H15(0.4183)
 H16(0.3194) H17(0.2087) H19(0.1922) H20(0.084) H21(0.1686) H22(0.2635)
 H23(0.1608) H24(0.2077) H25(0.3466) H26(0.3187) H27(0.0133) H28(0.3003)
 H30(0.4478) H31(0.0562) H32(0.189) H33(0.116) H34(0.0263) H36(0.2836)
 H38(0.2534) H39(0.0307) H40(0.0537) H41(0.0431) H42(0.0283) H43(0.1504)
 H44(0.1072) H45(0.4512) H46(0.2213) H47(-0.0078) H48(0.1286) H49(0.3654)
 H50(0.2302) H51(0.0571) H52(0.0845) H53(-0.0248) H55(0.2201) H56(0.1266)
 H59(0.1323) H60(0.4417) H61(0.0656) H62(0.2643) H63(0.3065) H64(0.1421)
 H65(0.3238) H67A(0.3114) H67B(0.3136) H68(0.2188) H69A(0.074) H69B(0.0488)
 H70(0.028) H71(0.0295) H74(0.138) H75(0.3521) H79(0.1648) H80(0.3277)
 H91(0.4415) H93(0.3753) H95A(0.2672) H95B(0.2645) H96(0.3076) H97(0.0129)
 H99(0.1227) H100(0.206) H101(0.3799) H102(0.0447) H105(0.1034) H106(0.0582)
 H109(0.3087) H112(0.3751) H118(0.065) H120(0.1922) H1(0.3621) H2A(0.035)
;