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_7201077
_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            'C52 H58 Cu2 N8 O13 S4'
_chemical_formula_weight         1258.38
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 95.417(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.258(5)
_cell_length_b                   10.889(3)
_cell_length_c                   31.014(8)
_cell_measurement_reflns_used    3642
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.91
_cell_measurement_theta_min      2.21
_cell_volume                     5802(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            16412
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.945
_exptl_absorpt_correction_T_max  0.9543
_exptl_absorpt_correction_T_min  0.8713
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark-blue
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6437
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0649P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1210
_reflns_number_gt                4534
_reflns_number_total             6437
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b904671b.txt
_cod_data_source_block           test3
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7201077