Structures and properties of coordination polymers involving asymmetric biphenyl-3,2′,5′-tricarboxylate
Zhao, Jie; Xie, Li-Qiong; Ma, Ying-Ming; Zhou, Ai-Ju; Dong, Wen; Wang, Jing; Chen, Yan-Cong; Tong, Ming-Liang; CrystEngComm 16 (2014) 10006–; doi:10.1039/C4CE01225A

data_7217817
_publ_section_title
;
 Structures and properties of coordination polymers involving asymmetric
 biphenyl-3,2&#x2032;,5&#x2032;-tricarboxylate
;
_journal_issue                   43
_journal_name_full               CrystEngComm
_journal_page_first              10006
_journal_paper_doi               10.1039/C4CE01225A
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C50 H40 Cu2 N4 O16'
_chemical_formula_weight         1079.94
_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                81.1100(10)
_cell_angle_beta                 88.0780(10)
_cell_angle_gamma                69.0990(10)
_cell_formula_units_Z            1
_cell_length_a                   7.46830(10)
_cell_length_b                   9.9602(2)
_cell_length_c                   15.8627(3)
_cell_measurement_temperature    296(2)
_cell_volume                     1088.78(3)
_computing_cell_refinement       'SMART (Bruker, 1996)'
_computing_data_collection       'SMART (Bruker, 1996)'
_computing_data_reduction        'SAINT (Bruker, 1996)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17461
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_T_max  0.9013
_exptl_absorpt_correction_T_min  0.8570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick,1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             554
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         4928
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0466P)^2^+0.4174P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0876
_reflns_number_gt                4242
_reflns_number_total             4928
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01225a2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7217816--7217819.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7217817