Impacts of oxo interactions within actinyl metal organic materials: Highlight on thermal expansion behaviour
Payne, Maurice K.; Pyrch, Mikaela; Jubinsky, Matthew; Basile, Madeline; Forbes, Tori; Chemical Communications  (2018) –; doi:10.1039/C8CC05240A

data_7122192
_publ_section_title
;
 Impacts of oxo interactions within actinyl metal organic materials:
 Highlight on thermal expansion behaviour
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC05240A
_journal_year                    2018
_chemical_formula_sum            'C4 H6 N Np O6'
_chemical_formula_weight         401.10
_space_group_crystal_system      orthorhombic
_space_group_IT_number           59
_space_group_name_Hall           '-P 2ab 2a'
_space_group_name_H-M_alt        'P m m n'
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-06-29 deposited with the CCDC.
2018-08-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.2246(8)
_cell_length_b                   9.7709(8)
_cell_length_c                   4.5380(4)
_cell_measurement_reflns_used    2110
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.22
_cell_measurement_theta_min      3.24
_cell_volume                     364.68(6)
_computing_cell_refinement       'APEX3 (Bruker, Madison, WI)'
_computing_data_collection       'APEX3 (Bruker, Madison, WI)'
_computing_data_reduction        'APEX3 (Bruker, Madison, WI)'
_computing_molecular_graphics    'CrystalMaker X'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0118
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            21137
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.248
_diffrn_reflns_theta_min         3.238
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    14.239
_exptl_absorpt_correction_T_max  0.1044
_exptl_absorpt_correction_T_min  0.0476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green-blue
_exptl_crystal_density_diffrn    3.653
_exptl_crystal_description       plate
_exptl_crystal_F_000             356
_exptl_crystal_recrystallization_method 'Slow evaporation'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.682
_refine_diff_density_min         -2.614
_refine_diff_density_rms         0.292
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.297
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         772
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.277
_refine_ls_R_factor_all          0.0193
_refine_ls_R_factor_gt           0.0187
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0103P)^2^+3.2347P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0466
_refine_ls_wR_factor_ref         0.0468
_reflns_Friedel_coverage         0.000
_reflns_number_gt                755
_reflns_number_total             772
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc05240a2.cif
_cod_data_source_block           MBTF_Np_UMON_59_a
_cod_database_code               7122192
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.280
_shelx_estimated_absorpt_t_max   0.600
_shelx_res_checksum              30909