Construction of copper metal–organic systems based on paddlewheel SBU through altering the substituent positions of new flexible carboxylate ligands
Dai, Fangna; He, Haiyan; Gao, Dongliang; Ye, Fei; Qiu, Xiaoliang; Sun, Daofeng; CrystEngComm 11 (2009) 2516–; doi:10.1039/b904671b

data_7201076
_publ_section_title
;
 Construction of copper metal--organic systems based on paddlewheel SBU
 through altering the substituent positions of new flexible carboxylate
 ligands
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2516
_journal_paper_doi               10.1039/b904671b
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C56 H60 Cu2 N4 O12 S4'
_chemical_formula_weight         1236.40
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_cell_angle_alpha                89.1180(10)
_cell_angle_beta                 89.0410(10)
_cell_angle_gamma                79.8570(10)
_cell_formula_units_Z            1
_cell_length_a                   10.4913(9)
_cell_length_b                   11.0159(9)
_cell_length_c                   12.4366(10)
_cell_measurement_reflns_used    3218
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.22
_cell_measurement_theta_min      2.47
_cell_volume                     1414.5(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_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  0.0156
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8377
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.964
_exptl_absorpt_correction_T_max  0.8689
_exptl_absorpt_correction_T_min  0.8306
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark-blue
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             642
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.022
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         6148
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0950P)^2^+0.3744P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1535
_reflns_number_gt                4928
_reflns_number_total             6148
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b904671b.txt
_cod_data_source_block           test
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7201076