Synthesis, characterization, and density functional theory investigation of (CH<sub>6</sub>N<sub>3</sub>)<sub>2</sub>[NpO<sub>2</sub>Cl<sub>3</sub>] and Rb[NpO<sub>2</sub>Cl<sub>2</sub>(H<sub>2</sub>O)] chain structures.
Rajapaksha, Harindu; Benthin, Grant C.; Markun, Emma L.; Mason, Sara E.; Forbes, Tori Z.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 3397–3406; doi:10.1039/d3dt03630h

data_7715011
_publ_section_title
;
 Synthesis, characterization, and density functional theory investigation
 of
 (CH<sub>6</sub>N<sub>3</sub>)<sub>2</sub>[NpO<sub>2</sub>Cl<sub>3</sub>]
 and Rb[NpO<sub>2</sub>Cl<sub>2</sub>(H<sub>2</sub>O)] chain structures.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3397
_journal_page_last               3406
_journal_paper_doi               10.1039/d3dt03630h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'Cl2 H2 Np O3 Rb'
_chemical_formula_sum            'Cl2 H2 Np O3 Rb'
_chemical_formula_weight         443.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2023-04-07
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-08-08 deposited with the CCDC.	2024-01-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.2050(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4988(4)
_cell_length_b                   11.3956(5)
_cell_length_c                   7.4459(6)
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    137.76
_cell_measurement_theta_max      27.17
_cell_measurement_theta_min      3.18
_cell_volume                     657.73(7)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      137.76
_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       'Phi and omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0079
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            12453
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         3.178
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    23.873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    4.478
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             760
_exptl_transmission_factor_max   0.4302
_exptl_transmission_factor_min   0.2836
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.00256(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.245
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         608
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.245
_refine_ls_R_factor_all          0.0070
_refine_ls_R_factor_gt           0.0069
_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^)+(0.0031P)^2^+1.3496P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0157
_refine_ls_wR_factor_ref         0.0157
_reflns_Friedel_coverage         0.000
_reflns_number_gt                606
_reflns_number_total             608
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03630h2.cif
_cod_data_source_block           9
_cod_depositor_comments
'Adding full bibliography for 7715011--7715012.cif.'
_cod_database_code               7715011
_shelx_shelxl_version_number     2019/1
_exptl_absorpt_special_details   SADABS
_olex2_refinement_description
;
;
_shelx_res_checksum              17997
_olex2_submission_special_instructions 'No special instructions were received'