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_7042988
_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         'Au C2 N4 O8 U, C36 H30 N P2'
_chemical_formula_sum            'C38 H30 Au N5 O8 P2 U'
_chemical_formula_weight         1181.60
_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     dual
_audit_creation_date             2017-03-06
_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                99.118(2)
_cell_angle_beta                 110.205(2)
_cell_angle_gamma                92.652(2)
_cell_formula_units_Z            2
_cell_length_a                   11.8363(3)
_cell_length_b                   12.6558(3)
_cell_length_c                   14.7514(4)
_cell_measurement_reflns_used    9771
_cell_measurement_temperature    298(10)
_cell_measurement_theta_max      69.245
_cell_measurement_theta_min      3.249
_cell_volume                     2035.34(10)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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 2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      298(10)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II DUO CCD cu'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            52146
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        66.590
_diffrn_reflns_theta_max         66.590
_diffrn_reflns_theta_min         3.249
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    19.003
_exptl_absorpt_correction_T_max  0.7534
_exptl_absorpt_correction_T_min  0.4715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1146 before and 0.0673 after correction. 
The Ratio of minimum to maximum transmission is 0.6258.
The \l/2 correction factor is Not present.'
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_description       plate
_exptl_crystal_F_000             1116
_exptl_crystal_preparation       'Slow evaporation to dryness from acetone'
_exptl_crystal_recrystallization_method
'Slow evaporation to dryness from acetone'
_exptl_crystal_size_max          0.117
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.029
_refine_diff_density_max         2.080
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         7035
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0419P)^2^+3.3060P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0799
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6027
_reflns_number_total             7035
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00942a2.cif
_cod_data_source_block           PPNChain11_NoDisord
_cod_original_cell_volume        2035.34(9)
_cod_database_code               7042988
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.609
_shelx_estimated_absorpt_t_min   0.215
_olex2_refinement_description
;
1. Restrained distances
 C4-H4 = C5-H5 = C6-H6 = C7-H7 = C8-H8 = C12-H12 = C8-H8 = C7-H7 = C6-H6 = C5-
 H5 = C4-H4 = C9-H9 = C10-H10 = C11-H11 = C12-H12 = C13-H13 = C16-H16 = C17-H17
 = C18-H18 = C19-H19 = C20-H20 = C34-H34 = C35-H35 = C36-H36 = C37-H37 = C38-
 H38 = C28-H28 = C29-H29 = C30-H30 = C32-H32 = C22-H22 = C23-H23 = C24-H24 =
 C25-H25 = C26-H26
 0.95 with sigma of 0.02
;
_shelx_res_checksum              72661
_olex2_date_sample_data_collection 2017-02-13
_olex2_date_sample_submission    2017-02-13
_olex2_exptl_crystal_mounting_method
'Parabar oil on a MiTeGen MicroMeshe polymer mount.'
_olex2_submission_original_sample_id MLB4_88B