Metal‒organic frameworks based on 4-(4-carboxyphenyl)-2,2,4,4-terpyridine: structures, topologies and electrocatalytic behaviors in sodium laurylsulfonate aqueous solution
Gong, Yun; Zhang, Miao Miao; Zhang, Pan; Shi, Hui Fang; Jiang, Peng Gang; Lin, Jian Hua; CrystEngComm 16 (2014) 9882–; doi:10.1039/C4CE01506A

data_7217861
_publ_section_title
;
 Metal--organic frameworks based on
 4-(4-carboxyphenyl)-2,2,4,4-terpyridine: structures, topologies and
 electrocatalytic behaviors in sodium laurylsulfonate aqueous solution
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              9882
_journal_paper_doi               10.1039/C4CE01506A
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C52 H32 N6 Ni2 O9'
_chemical_formula_weight         1002.22
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_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                 112.024(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.4601(15)
_cell_length_b                   14.8337(7)
_cell_length_c                   15.0974(7)
_cell_measurement_temperature    293(2)
_cell_volume                     5700.9(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16741
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.713
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2056
_refine_diff_density_max         2.243
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         5013
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0756
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1503P)^2^+55.6038P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2419
_refine_ls_wR_factor_ref         0.2579
_reflns_number_gt                4129
_reflns_number_total             5013
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01506a5.cif
_cod_data_source_block           121201c
_cod_depositor_comments
'Adding full bibliography for 7217861--7217863.cif.'
_cod_original_cell_volume        5700.9(5)
_cod_database_code               7217861