Copper/Zinc-Directed Heterometallic Uranyl-Organic Polycatenating Frameworks: Synthesis, Characterization, and Anion-Dependent Structural Regulation.
Zhao, Ran; Mei, Lei; Wang, Lin; Chai, Zhi-Fang; Shi, Wei-Qun; Inorganic chemistry 55 (2016) 10125–10134; doi:10.1021/acs.inorgchem.6b00786

data_4347926
_publ_section_title
;
 Copper/Zinc-Directed Heterometallic Uranyl-Organic Polycatenating
 Frameworks: Synthesis, Characterization, and Anion-Dependent Structural
 Regulation.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10125
_journal_page_last               10134
_journal_paper_doi               10.1021/acs.inorgchem.6b00786
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C48 H34 Cl2 Cu2 N8 O25 U2'
_chemical_formula_weight         1796.87
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                87.58(3)
_cell_angle_beta                 72.22(3)
_cell_angle_gamma                67.95(3)
_cell_formula_units_Z            2
_cell_length_a                   13.859(3)
_cell_length_b                   14.216(3)
_cell_length_c                   15.202(3)
_cell_measurement_reflns_used    8611
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.41
_cell_volume                     2634.5(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  marccd
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8611
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    7.125
_exptl_crystal_colour            deep-green
_exptl_crystal_density_diffrn    2.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             1708
_refine_diff_density_max         3.347
_refine_diff_density_min         -2.546
_refine_diff_density_rms         0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     796
_refine_ls_number_reflns         8611
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0502
_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^)+(0.0716P)^2^+47.6981P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1388
_reflns_number_gt                7531
_reflns_number_total             8611
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b00786_si_002.cif
_cod_data_source_block           2-Cu_comma
_cod_original_cell_volume        2634.5(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4347926