Mixed-valent neptunium oligomer complexes based on cation-cation interactions.
Schöne, Sebastian; März, Juliane; Stumpf, Thorsten; Ikeda-Ohno, Atsushi; Dalton transactions (Cambridge, England : 2003) 48 (2019) 6700–6703; doi:10.1039/c9dt01056d

data_7049868
_publ_section_title
;
 Mixed-valent neptunium oligomer complexes based on cation-cation
 interactions.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6700
_journal_page_last               6703
_journal_paper_doi               10.1039/c9dt01056d
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C28 H56 Cl6 Np3 O11'
_chemical_formula_weight         1492.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2019-04-10 deposited with the CCDC.    2019-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.060(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.3447(17)
_cell_length_b                   24.156(3)
_cell_length_c                   11.5292(8)
_cell_measurement_reflns_used    508
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      24.1671
_cell_measurement_theta_min      1.9351
_cell_volume                     4273.5(8)
_computing_cell_refinement       'APEX3 v2016.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 807)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'generic \f and \o scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            65035
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    7.664
_exptl_absorpt_correction_T_max  0.65
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    2.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2772
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.062
_refine_diff_density_max         1.294
_refine_diff_density_min         -1.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         10184
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0207
_refine_ls_shift/su_max          0.004
_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^+8.3544P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0367
_refine_ls_wR_factor_ref         0.0381
_reflns_number_gt                8913
_reflns_number_total             10184
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01056d2.cif
_cod_data_source_block           sc207_NpCl4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7049868--7049869.cif.
;
_cod_original_cell_volume        4273.5(7)
_cod_database_code               7049868
_shelx_res_checksum              18937