Uranyl‒Pyromellitate Coordination Polymers: Toward Three-Dimensional Open Frameworks with Large Channel Systems
Mihalcea, Ionut; Henry, Natacha; Volkringer, Christophe; Loiseau, Thierry; Crystal Growth & Design 12 (2012) 526–; doi:10.1021/cg201509v

data_4503018
_publ_section_title
;
 Uranyl--Pyromellitate Coordination Polymers: Toward Three-Dimensional
 Open Frameworks with Large Channel Systems
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              526
_journal_paper_doi               10.1021/cg201509v
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety
'2(U O2 2+).  1(C10 O8 H2 4-).  2(H2 O);  1(H2 O)'
_chemical_formula_sum            'C10 H8 O15 U2'
_chemical_formula_weight         844.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8489(2)
_cell_length_b                   12.7051(2)
_cell_length_c                   9.97360(10)
_cell_measurement_reflns_used    9746
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.228
_cell_measurement_theta_min      3.043
_cell_volume                     1628.16(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0520
_diffrn_reflns_av_sigmaI/netI    0.0126
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            146460
_diffrn_reflns_theta_full        31.50
_diffrn_reflns_theta_max         31.50
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    19.951
_exptl_absorpt_correction_T_max  0.1562
_exptl_absorpt_correction_T_min  0.0776
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.307
_refine_diff_density_min         -1.205
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       0.00026(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         2717
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0158
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0124P)^2^+5.7726P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0348
_refine_ls_wR_factor_ref         0.0377
_reflns_number_gt                2296
_reflns_number_total             2717
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201509v_si_011.cif
_cod_data_source_block           upyro001
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               4503018