Quasi-1D chains of dinickel lantern complexes and their magnetic properties.
Nimthong-Roldán, Arunpatcha; Guillet, Jesse L.; McNeely, James; Ozumerzifon, Tarik J.; Shores, Matthew P.; Golen, James A.; Rheingold, Arnold L.; Doerrer, Linda H.; Dalton transactions (Cambridge, England : 2003) 46 (2017) 5546–5557; doi:10.1039/c6dt04535a

data_7042306
_publ_section_title
;
 Quasi-1D chains of dinickel lantern complexes and their magnetic
 properties.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5546
_journal_page_last               5557
_journal_paper_doi               10.1039/c6dt04535a
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C70 H66 N2 Ni4 O8 S8, 0.582(C H2 Cl2)'
_chemical_formula_sum            'C70.58 H67.16 Cl1.16 N2 Ni4 O8 S8'
_chemical_formula_weight         1603.72
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-01-30 deposited with the CCDC.
2017-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                82.221(2)
_cell_angle_beta                 71.5160(10)
_cell_angle_gamma                88.952(2)
_cell_formula_units_Z            1
_cell_length_a                   10.9952(5)
_cell_length_b                   11.5241(6)
_cell_length_c                   14.5257(6)
_cell_measurement_reflns_used    6737
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.250
_cell_measurement_theta_min      2.478
_cell_volume                     1728.94(14)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker APEX CCD'
_diffrn_detector_area_resol_mean 8.0
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_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  0.0424
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27583
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.326
_diffrn_reflns_theta_min         2.478
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_exptl_absorpt_coefficient_mu    1.416
_exptl_absorpt_correction_T_max  0.2627
_exptl_absorpt_correction_T_min  0.2169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0586 before and 0.0453 after correction.
The Ratio of minimum to maximum transmission is 0.8257.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_description       block
_exptl_crystal_F_000             828.4
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         8545
_refine_ls_number_restraints     542
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0245P)^2^+0.7037P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0732
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6551
_reflns_number_total             8545
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04535a2.cif
_cod_data_source_block           Compound_5
_cod_depositor_comments
'Adding full bibliography for 7042304--7042307.cif.'
_cod_database_code               7042306
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.676
_shelx_estimated_absorpt_t_max   0.871
_shelx_res_checksum              51774