Linked Nickel Metallacrowns from a Phosphonate/2-Pyridyloximate Blend of Ligands: Structure and Magnetic Properties.
Escuer, Albert; Mayans, Júlia; Font-Bardia, Mercè; Inorganic chemistry 55 (2016) 3161–3168; doi:10.1021/acs.inorgchem.6b00103

data_4347382
_publ_section_title
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 Linked Nickel Metallacrowns from a Phosphonate/2-Pyridyloximate Blend of
 Ligands: Structure and Magnetic Properties.
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_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3161
_journal_page_last               3168
_journal_paper_doi               10.1021/acs.inorgchem.6b00103
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C60 H77 Cs2 N12 Ni6 O25 P3, 7(H2 O)'
_chemical_formula_sum            'C60 H91 Cs2 N12 Ni6 O32 P3'
_chemical_formula_weight         2203.43
_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-97
_cell_angle_alpha                82.452(5)
_cell_angle_beta                 80.595(5)
_cell_angle_gamma                78.461(5)
_cell_formula_units_Z            2
_cell_length_a                   15.7965(19)
_cell_length_b                   16.522(2)
_cell_length_c                   16.532(2)
_cell_measurement_reflns_used    9570
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.39
_cell_volume                     4148.9(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            166310
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.358
_diffrn_reflns_theta_min         2.263
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    2.344
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2228
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         4.444
_refine_diff_density_min         -3.279
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1064
_refine_ls_number_reflns         20651
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0405P)^2^+43.1755P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1523
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18209
_reflns_number_total             20651
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00103_si_001.cif
_cod_data_source_block           mo_I06SB68A_0ma_a
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
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_cod_database_code               4347382