Dicyanoaurate-based heterobimetallic uranyl coordination polymers.
Brown, Matthew L.; Ovens, Jeffrey S.; Leznoff, Daniel B.; Dalton transactions (Cambridge, England : 2003)  (2017) –; doi:10.1039/c7dt00942a

data_7042985
_publ_section_title
;
 Dicyanoaurate-based heterobimetallic uranyl coordination polymers.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/c7dt00942a
_journal_year                    2017
_chemical_formula_moiety         '2(C36 H30 N P2), C4 Au2 N6 O8 U'
_chemical_formula_sum            'C76 H60 Au2 N8 O8 P4 U'
_chemical_formula_weight         1969.17
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-03-14 deposited with the CCDC.
2017-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                113.946(3)
_cell_angle_beta                 101.917(3)
_cell_angle_gamma                93.446(3)
_cell_formula_units_Z            1
_cell_length_a                   10.7013(6)
_cell_length_b                   13.3921(8)
_cell_length_c                   14.0367(9)
_cell_measurement_reflns_used    9302
_cell_measurement_temperature    149.98
_cell_measurement_theta_max      32.56
_cell_measurement_theta_min      2.55
_cell_volume                     1775.42(19)
_computing_molecular_graphics
'Olex2 (Dolomanov et al., 2009), ShelXle (H\"ubschle et al., 2011)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'XT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      149.98
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            78011
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         1.641
_diffrn_source                   'Sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.549
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 
0.0946 before and 0.0495 after correction. The Ratio of minimum to maximum 
transmission is 0.7858. The \l/2 correction factor is 0.00150.'
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_description       irregular
_exptl_crystal_F_000             946
_exptl_crystal_recrystallization_method 'Slow evaporation from MeCN'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.332
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         8816
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0248
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0223P)^2^+2.0003P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0493
_refine_ls_wR_factor_ref         0.0548
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6976
_reflns_number_total             8816
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00942a2.cif
_cod_data_source_block           PPNmol
_cod_database_code               7042985
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.281
_shelx_estimated_absorpt_t_max   0.780
_olex2_refinement_description
;
1. Restrained distances
 C17-H17
 0.95 with sigma of 0.02
 C4-H4
 0.95 with sigma of 0.02
 C5-H5
 0.95 with sigma of 0.02
 C6-H6
 0.95 with sigma of 0.02
 C7-H7
 0.95 with sigma of 0.02
 C8-H8
 0.95 with sigma of 0.02
 C10-H10
 0.95 with sigma of 0.02
 C11-H11
 0.95 with sigma of 0.02
 H12-C12
 0.95 with sigma of 0.02
 C13-H13
 0.95 with sigma of 0.02
 C14-H14
 0.95 with sigma of 0.02
 C16-H16
 0.95 with sigma of 0.02
 C17-H17
 0.95 with sigma of 0.02
 C18-H18
 0.95 with sigma of 0.02
 C19-H19
 0.95 with sigma of 0.02
 C20-H20
 0.95 with sigma of 0.02
 C22-H22
 0.95 with sigma of 0.02
 C23-H23
 0.95 with sigma of 0.02
 C24-H24
 0.95 with sigma of 0.02
 C25-H25
 0.95 with sigma of 0.02
 C26-H26
 0.95 with sigma of 0.02
 C28-H28
 0.95 with sigma of 0.02
 C29-H29
 0.95 with sigma of 0.02
 C30-H30
 0.95 with sigma of 0.02
 C31-H31
 0.95 with sigma of 0.02
 C32-H32
 0.95 with sigma of 0.02
 C38-H38
 0.95 with sigma of 0.02
 C37-H37
 0.95 with sigma of 0.02
 C36-H36
 0.95 with sigma of 0.02
 C35-H35
 0.95 with sigma of 0.02
 C34-H34
 0.95 with sigma of 0.02
;
_shelx_res_checksum              10491
_olex2_date_sample_data_collection 2016-06-14
_olex2_date_sample_submission    2016-06-14
_olex2_exptl_crystal_mounting_method
;
Mitigen MicroCrystal mount, M4 Model #3 or #8
;
_olex2_submission_original_sample_id MLB4_21