Delicate modulated assembly of a new kind of trinuclear copper(ii) motif governed by N-containing agents
Wu, Shu-Ting; Tang, Hong-Liang; Lu, Shu-Mei; Ye, Qiao-Yan; Huang, Xi-He; Huang, Chang-Cang; Hu, Xiao-Lin; Zheng, Shou-Tian; CrystEngComm 16 (2014) 9792–; doi:10.1039/C4CE00898G

data_7216480
_publ_section_title
;
 Delicate modulated assembly of a new kind of trinuclear copper(ii) motif
 governed by N-containing agents
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              9792
_journal_paper_doi               10.1039/C4CE00898G
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C37 H39 Cu3 N7 O10'
_chemical_formula_weight         932.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.76(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6951(19)
_cell_length_b                   21.832(4)
_cell_length_c                   19.246(4)
_cell_measurement_reflns_used    20234
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      54.90
_cell_measurement_theta_min      5.99
_cell_volume                     4036.4(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1194
_diffrn_reflns_av_sigmaI/netI    0.1079
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37325
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    1.630
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.822
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             1908
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0.0019(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         9175
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.1502
_refine_ls_R_factor_gt           0.0720
_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^)+(0.0981P)^2^+3.9149P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1626
_refine_ls_wR_factor_ref         0.2060
_reflns_number_gt                4785
_reflns_number_total             9238
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00898g2.cif
_cod_data_source_block           p21c
_cod_depositor_comments
'Adding full bibliography for 7216478--7216482.cif.'
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7216480