Octanuclear nickel phosphonate core forming extended and molecular structures
Doroshenko, Iaroslav; Böhme, Michael; Buchholz, Axel; Simonikova, Lucie; Plass, Winfried; Pinkas, Jiri; CrystEngComm  (2020) –; doi:10.1039/D0CE01055C

data_7241319
_publ_section_title
;
 Octanuclear nickel phosphonate core forming extended and molecular
 structures
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01055C
_journal_year                    2020
_chemical_formula_sum            'C69 H87 Br6 N6 Na2 Ni8 O36 P6'
_chemical_formula_weight         2757.38
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-03-18 deposited with the CCDC.	2020-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                96.8765(16)
_cell_angle_beta                 90.3808(17)
_cell_angle_gamma                104.564(2)
_cell_formula_units_Z            2
_cell_length_a                   14.5663(10)
_cell_length_b                   18.8563(13)
_cell_length_c                   20.5672(14)
_cell_measurement_reflns_used    11504
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.4
_cell_volume                     5424.3(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device
;
AFC11 (Right): Eulerian 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_radiation_monochromator  Multilayer
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_unetI/netI     0.0833
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33872
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.407
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    3.738
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2754
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.462
_refine_diff_density_min         -1.250
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1220
_refine_ls_number_reflns         19059
_refine_ls_number_restraints     1377
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0641
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1200P)^2^+2.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1678
_refine_ls_wR_factor_ref         0.1823
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13973
_reflns_number_total             19059
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01055c2.cif
_cod_data_source_block           0524_sq
_cod_database_code               7241319
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.553
_shelx_estimated_absorpt_t_max   0.835
_shelx_res_checksum              37539