Second ligands-assisted structural variation of entangled coordination polymers with polycatenated or polythreaded features
Hu, Feilong; Zou, Huahong; Zhao, Xuebo; Mi, Yan; Luo, Caili; Wang, Yunxiao; CrystEngComm 15 (2013) 1068–; doi:10.1039/c2ce26165k

data_7208908
_publ_section_title
;
 Second ligands-assisted structural variation of entangled coordination
 polymers with polycatenated or polythreaded features
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1068
_journal_paper_doi               10.1039/c2ce26165k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C55 H49 N4 Ni2 O19'
_chemical_formula_weight         1187.40
_chemical_name_systematic
;
?
;
_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                92.211(6)
_cell_angle_beta                 100.988(5)
_cell_angle_gamma                104.960(5)
_cell_formula_units_Z            2
_cell_length_a                   11.275(5)
_cell_length_b                   13.288(6)
_cell_length_c                   18.774(8)
_cell_measurement_temperature    293(2)
_cell_volume                     2656(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0625
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14970
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.791
_exptl_absorpt_correction_T_max  0.8579
_exptl_absorpt_correction_T_min  0.8579
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1230
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     750
_refine_ls_number_reflns         9205
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0510
_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^)+(0.0698P)^2^+1.2495P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1392
_reflns_number_gt                6486
_reflns_number_total             9205
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26165k.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7208908