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_7236003
_publ_section_title
;
 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
;
_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_sum            'C107 H90 Cu3 F N2 O4 P6'
_chemical_formula_weight         1863.25
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_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                 104.6560(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.90690(10)
_cell_length_b                   23.0779(2)
_cell_length_c                   27.5279(3)
_cell_measurement_temperature    173(2)
_cell_volume                     11005.86(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            48380
_diffrn_reflns_theta_full        66.94
_diffrn_reflns_theta_max         66.94
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    1.869
_exptl_absorpt_correction_T_max  0.9123
_exptl_absorpt_correction_T_min  0.8351
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3856
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         0.977
_refine_diff_density_min         -2.508
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1108
_refine_ls_number_reflns         19328
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0819P)^2^+4.0561P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1278
_reflns_number_gt                16658
_reflns_number_total             19328
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra18534c2.cif
_cod_data_source_block           p
_cod_original_cell_volume        11005.85(17)
_cod_database_code               7236003