New molecular heptanuclear cobalt phosphonates: synthesis, structures and magnetic properties
Doroshenko, Iaroslav; Babiak, Michal; Buchholz, Axel; Görls, Helmar; Plass, Winfried; Pinkas, Jiri; New Journal of Chemistry 42 (2018) 9568–; doi:10.1039/C8NJ00902C

data_7057302
_publ_section_title
;
 New molecular heptanuclear cobalt phosphonates: synthesis, structures and
 magnetic properties
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9568
_journal_paper_doi               10.1039/C8NJ00902C
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C60 H70 Co7 N6 O24 P6, 12(H2 O)'
_chemical_formula_sum            'C60 H94 Co7 N6 O36 P6'
_chemical_formula_weight         2073.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-06-13 deposited with the CCDC.
2018-04-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.303(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.4872(3)
_cell_length_b                   12.6637(2)
_cell_length_c                   26.2810(6)
_cell_measurement_reflns_used    29359
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.467
_cell_measurement_theta_min      2.234
_cell_volume                     4155.87(15)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            29359
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.467
_diffrn_reflns_theta_min         2.234
_diffrn_source                   micro-source
_exptl_absorpt_coefficient_mu    1.567
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2126
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         9460
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0425
_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^)+(0.0152P)^2^+10.4020P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0869
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8053
_reflns_number_total             9460
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj00902c2.cif
_cod_data_source_block           FO5789
_cod_depositor_comments
'Adding full bibliography for 7057302--7057305.cif.'
_cod_database_code               7057302
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.834
_shelx_estimated_absorpt_t_max   0.872
_shelx_res_checksum              63761