Solvent-mediated preparation of a heterometallic [2 ×2] grid via a 1D metal‒organic template with extraordinary acid/base-resistance
Han, Yi; Zheng, Hao; Li, Huijun; Wang, Hongli; Wang, Shi-Min; Geng, Yanling; Wang, Lei; RSC Adv. 7 (2017) 5578–; doi:10.1039/C6RA26412C

data_7227468
_publ_section_title
;
 Solvent-mediated preparation of a heterometallic [2 \\times 2] grid via a
 1D metal--organic template with extraordinary acid/base-resistance
;
_journal_issue                   10
_journal_name_full               'RSC Adv.'
_journal_page_first              5578
_journal_paper_doi               10.1039/C6RA26412C
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C68 H60 Fe2 N44 Na2 O12'
_chemical_formula_weight         1858.68
_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
_audit_update_record
;
2016-10-28 deposited with the CCDC.
2016-12-29 downloaded from the CCDC.
;
_cell_angle_alpha                112.178(3)
_cell_angle_beta                 102.023(3)
_cell_angle_gamma                99.933(3)
_cell_formula_units_Z            1
_cell_length_a                   12.0542(4)
_cell_length_b                   12.5534(4)
_cell_length_c                   15.4060(4)
_cell_measurement_reflns_used    9370
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.3580
_cell_measurement_theta_min      3.8770
_cell_volume                     2028.64(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22503
_diffrn_reflns_theta_full        74.49
_diffrn_reflns_theta_max         74.49
_diffrn_reflns_theta_min         3.90
_exptl_absorpt_coefficient_mu    3.730
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58127
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.894
_refine_diff_density_min         -1.354
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         8090
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0940
_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^)+(0.1375P)^2^+11.7213P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2661
_refine_ls_wR_factor_ref         0.2748
_reflns_number_gt                6962
_reflns_number_total             8090
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra26412c2.cif
_cod_data_source_block           b
_cod_original_cell_volume        2028.63(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7227468