The roles of the coordination modes of bridging ligands for the formation of two 3D metal‒organic coordination networks
Yan, Si-Tang; Shi, Lian-Xu; Sun, Fei-Fei; Wu, Chuan-De; CrystEngComm 12 (2010) 3437–; doi:10.1039/c002573a

data_7212604
_publ_section_title
;
 The roles of the coordination modes of bridging ligands for the formation
 of two 3D metal--organic coordination networks
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              3437
_journal_paper_doi               10.1039/c002573a
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C38 H34 Cu3 N6 O23'
_chemical_formula_weight         1133.33
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                 110.129(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.2892(15)
_cell_length_b                   11.0889(14)
_cell_length_c                   16.490(2)
_cell_measurement_reflns_used    8929
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      3.13
_cell_volume                     2109.9(5)
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_data_collection       'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'CrystalStructure and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_sigmaI/netI    0.1563
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8929
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         3.13
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.599
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.750
_exptl_absorpt_correction_type   'Empirical absorption'
_exptl_absorpt_process_details   CrysAlisPro
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bloc
_exptl_crystal_F_000             1150
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         3681
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.912
_refine_ls_R_factor_all          0.1190
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0136P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0851
_reflns_number_gt                1746
_reflns_number_total             3681
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c002573a.txt
_cod_data_source_block           New1
_cod_original_cell_volume        2109.8(5)
_cod_original_sg_symbol_H-M      P2/n
_cod_database_code               7212604