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_7715012
_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         'Cl3 Np O2, 2(C H6 N3)'
_chemical_formula_sum            'C2 H12 Cl3 N6 Np O2'
_chemical_formula_weight         495.53
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6197(3)
_cell_length_b                   9.7216(4)
_cell_length_c                   14.5517(6)
_cell_measurement_reflns_used    9530
_cell_measurement_temperature    136.01
_cell_measurement_theta_max      28.41
_cell_measurement_theta_min      2.52
_cell_volume                     1219.39(8)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      136.01
_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_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0102
_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       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            47334
_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         25.340
_diffrn_reflns_theta_min         2.520
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.168
_exptl_absorpt_correction_T_max  0.3343
_exptl_absorpt_correction_T_min  0.2518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    2.699
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             904
_exptl_transmission_factor_max   0.3343
_exptl_transmission_factor_min   0.2518
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.012(10)
_refine_ls_extinction_coef       0.00187(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2236
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0071
_refine_ls_R_factor_gt           0.0070
_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^)+(0.0049P)^2^+0.5427P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0174
_refine_ls_wR_factor_ref         0.0174
_reflns_Friedel_coverage         0.708
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                2224
_reflns_number_total             2236
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03630h2.cif
_cod_data_source_block           19
_cod_depositor_comments
'Adding full bibliography for 7715011--7715012.cif.'
_cod_database_code               7715012
_shelx_shelxl_version_number     2018/3
_exptl_absorpt_special_details   SADABS
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.988(10)
 0.012(10)
2. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
3.a X=CH2 refined with riding coordinates:
 N007(H00a,H00b), N008(H00g,H00h), N009(H00c,H00d), N00B(H00i,H00j), N00C(H00e,
 H00f), N00D(H00k,H00l)
;
_shelx_res_checksum              24497
_olex2_submission_special_instructions 'No special instructions were received'