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_4503016
_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
'3(U O2 2+).  3(C10 O8 H2 4-).;  12(H2 O). 6(N H4 1+)'
_chemical_formula_sum            'C30 H6 N6 O42 U3'
_chemical_formula_weight         1836.5
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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
_cell_angle_beta                 95.8310(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   55.631(2)
_cell_length_b                   7.1082(3)
_cell_length_c                   13.1074(5)
_cell_measurement_reflns_used    6180
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.564
_cell_measurement_theta_min      2.208
_cell_volume                     5156.3(3)
_computing_cell_refinement       unknown
_computing_data_collection       unknown
_computing_data_reduction        unknown
_computing_molecular_graphics    unknown
_computing_structure_solution    unknown
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       72
_diffrn_reflns_limit_h_min       -72
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23709
_diffrn_reflns_theta_full        27.63
_diffrn_reflns_theta_max         27.63
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    9.521
_exptl_absorpt_correction_T_max  0.3275
_exptl_absorpt_correction_T_min  0.2806
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.3649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3360
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.89
_refine_diff_density_min         -1.10
_refine_diff_density_rms         0.892
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.31
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         5994
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.114
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.0147
_refine_ls_shift/su_mean         0.0004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0309
_refine_ls_wR_factor_ref         0.0324
_reflns_number_gt                4688
_reflns_number_total             5994
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cg201509v_si_007.cif
_cod_data_source_block           upyro045cor
_cod_original_cell_volume        5156.4(4)
_cod_database_code               4503016