Copper(I) and copper(II) uranyl heterometallic hybrid materials.
Weng, Zhehui; Zhang, Zhi-hui; Olds, Travis; Sterniczuk, Marcin; Burns, Peter C.; Inorganic chemistry 53 (2014) 7993–7998; doi:10.1021/ic5007814

data_4350668
_publ_section_title
;
 Copper(I) and copper(II) uranyl heterometallic hybrid materials.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7993
_journal_page_last               7998
_journal_paper_doi               10.1021/ic5007814
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C30 Cu N5 O18 U3, 3(O)'
_chemical_formula_sum            'C30 Cu N5 O21 U3'
_chemical_formula_weight         1543.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-02-14
_audit_creation_method
;
Olex2 1.2
(compiled 2014.02.11 svn.r2872 for OlexSys, GUI svn.r4767)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.0120(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.7137(11)
_cell_length_b                   14.5743(16)
_cell_length_c                   14.5114(16)
_cell_measurement_temperature    196(2)
_cell_volume                     1984.3(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      196.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21629
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.40
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    12.821
_exptl_crystal_density_diffrn    2.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1376
_refine_diff_density_max         1.140
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4065
_refine_ls_number_restraints     95
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0296
_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^)+(0.0219P)^2^+7.1994P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0681
_reflns_number_gt                3293
_reflns_number_total             4065
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5007814_si_002.cif
_cod_data_source_block           p2c_a
_cod_database_code               4350668
_olex2_refinement_description
;
1. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
2. Others
 Fixed Sof: O1AA(0.5) O2AA(0.5) O0AA(0.5)
;
_olex2_computing_structure_solution_long 'ShelXS (Sheldrick, 2008)'