Click chemistry as a route to the synthesis of structurally new and magnetically interesting coordination clusters: a {Ni} complex with a trapezoidal prismatic topology.
Abbasi, Parisa; Athanasopoulou, Angeliki A.; Mazarakioti, Eleni C.; Gagnon, Kevin J.; Teat, Simon J.; Escuer, Albert; Pilkington, Melanie; Stamatatos, Theocharis C.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 11632–11636; doi:10.1039/c9dt01998g

data_7701707
_publ_section_title
;
 Click chemistry as a route to the synthesis of structurally new and
 magnetically interesting coordination clusters: a {Ni} complex with a
 trapezoidal prismatic topology.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11632
_journal_page_last               11636
_journal_paper_doi               10.1039/c9dt01998g
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C64 H84.4 N48 Ni8 O10.2'
_chemical_formula_weight         2159.07
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-04-24 deposited with the CCDC.	2019-06-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.5858(8)
_cell_length_b                   24.9993(10)
_cell_length_c                   40.6220(17)
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.95
_cell_measurement_theta_min      2.39
_cell_volume                     18874.3(14)
_computing_cell_refinement       'Bruker SAINT v8.34a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v8.34a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       '\w/\q shutterless scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            40016
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         27.971
_diffrn_reflns_theta_min         2.215
_diffrn_source                   'Advanced Light Source station 11.3.1'
_exptl_absorpt_coefficient_mu    2.065
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5 Bruker AXS Madison WI USA'
_exptl_crystal_colour            shard
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_description       turquoise
_exptl_crystal_F_000             8880
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.002
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         4362
_refine_ls_number_restraints     695
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.1263
_refine_ls_R_factor_gt           0.0950
_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^)+(0.1503P)^2^+553.3500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2535
_refine_ls_wR_factor_ref         0.2983
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3137
_reflns_number_total             4362
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01998g2.cif
_cod_data_source_block           ata580c_a
_cod_original_sg_symbol_H-M      'F d d d'
_cod_original_formula_sum        'C64 H84.40 N48 Ni8 O10.20'
_cod_database_code               7701707
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.790
_shelx_estimated_absorpt_t_max   0.904
_shelx_res_checksum              38254