Coordination polymers of the conformation-flexible 1,2,4,5-cyclohexanetetracarboxylate: synthesis, structures and transforming mechanism studies
Ou, Yong-Cong; Liu, Wen-Ting; Leng, Ji-Dong; Lin, Zhuo-Jia; Tong, Ming-Liang; CrystEngComm 12 (2010) 3748–; doi:10.1039/c003764h

data_7238272
_publ_section_title
;
 Coordination polymers of the conformation-flexible
 1,2,4,5-cyclohexanetetracarboxylate: synthesis, structures and
 transforming mechanism studies
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              3748
_journal_paper_doi               10.1039/c003764h
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C50 H54 Co4 N6 O23'
_chemical_formula_weight         1342.71
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_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                 114.165(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.741(13)
_cell_length_b                   11.376(5)
_cell_length_c                   19.605(9)
_cell_measurement_temperature    293(2)
_cell_volume                     5238(4)
_computing_cell_refinement       'Bruker SMART (Bruker, 1998)'
_computing_data_collection       'Bruker SMART (Bruker, 1998)'
_computing_data_reduction        'Bruker SAINT + & SHELXTL (Bruker, 1998)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker SMART 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  0.0992
_diffrn_reflns_av_sigmaI/netI    0.1975
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11231
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    1.338
_exptl_absorpt_correction_T_max  0.9005
_exptl_absorpt_correction_T_min  0.8246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.113
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.821
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5019
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.829
_refine_ls_R_factor_all          0.1566
_refine_ls_R_factor_gt           0.0575
_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^)+(0.0123P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.1113
_reflns_number_gt                2139
_reflns_number_total             5019
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c003764h.txt
_cod_data_source_block           compound2
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7238272