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_4503015
_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(N H4 1+).  6(U O2 2+).  1.5(C10 O8 H2 4-).  4(O H 1-). 2(O  2-);  n(H2 O)'
_chemical_formula_sum            'C15 H3 N2 O35 U6'
_chemical_formula_weight         2199.3
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.198(2)
_cell_length_b                   14.852(2)
_cell_length_c                   23.407(4)
_cell_measurement_reflns_used    9241
_cell_measurement_temperature    293
_cell_measurement_theta_max      33.037
_cell_measurement_theta_min      2.783
_cell_volume                     4588.2(12)
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            135027
_diffrn_reflns_theta_full        33.21
_diffrn_reflns_theta_max         33.21
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    21.198
_exptl_absorpt_correction_T_max  0.5988
_exptl_absorpt_correction_T_min  0.1004
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.1829
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3756
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         4.81
_refine_diff_density_min         -5.51
_refine_diff_density_rms         2.003
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.94
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         8983
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      7.707
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.0457
_refine_ls_shift/su_mean         0.0057
_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          0.0733
_refine_ls_wR_factor_ref         0.0747
_reflns_number_gt                6688
_reflns_number_total             8983
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cg201509v_si_005.cif
_cod_data_source_block           upyropnnmcif
_cod_original_cell_volume        4588.1(12)
_cod_database_code               4503015