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_7201074
_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            'C62 H72 Cu2 N4 O16'
_chemical_formula_weight         1256.32
_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                 113.182(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.5453(11)
_cell_length_b                   10.0554(7)
_cell_length_c                   21.4858(12)
_cell_measurement_reflns_used    2041
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.35
_cell_measurement_theta_min      2.46
_cell_volume                     3087.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0609
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13531
_diffrn_reflns_theta_full        23.78
_diffrn_reflns_theta_max         23.78
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  0.9630
_exptl_absorpt_correction_T_min  0.9280
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         4700
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1047P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1488
_refine_ls_wR_factor_ref         0.1746
_reflns_number_gt                3292
_reflns_number_total             4700
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b904671b.txt
_cod_data_source_block           test2
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7201074