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_7122191
_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            'C8 H24 Cl5 N4 Np O2'
_chemical_formula_weight         622.56
_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   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-08-03 deposited with the CCDC.
2018-08-17 downloaded from the CCDC.
;
_cell_angle_alpha                76.494(10)
_cell_angle_beta                 89.313(9)
_cell_angle_gamma                71.795(7)
_cell_formula_units_Z            2
_cell_length_a                   7.4041(10)
_cell_length_b                   10.4454(11)
_cell_length_c                   12.3566(16)
_cell_measurement_reflns_used    513
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     880.8(2)
_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-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'Psi and omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0122
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            53635
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.115
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    6.662
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.347
_exptl_crystal_description       blocky
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       0.0134(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.324
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.324
_refine_ls_R_factor_all          0.0103
_refine_ls_R_factor_gt           0.0102
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+0.6367P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0247
_refine_ls_wR_factor_ref         0.0250
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4012
_reflns_number_total             4028
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc05240a2.cif
_cod_data_source_block           pbar1_768971_a
_cod_database_code               7122191
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.108
_shelx_estimated_absorpt_t_max   0.555
_shelx_res_checksum              63270