μ1,1-R-phenylcyanamido bridges as a new safe synthetic strategy for ferromagnetic molecular clusters.
Speed, Saskia; Casanovas, Berta; Vicente, Ramon; Dalton transactions (Cambridge, England : 2003) 45 (2016) 5395–5403; doi:10.1039/c5dt04306a

data_7038324
_publ_section_title
;
 \m1,1-R-phenylcyanamido bridges as a new safe synthetic strategy for
 ferromagnetic molecular clusters.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5395
_journal_page_last               5403
_journal_paper_doi               10.1039/c5dt04306a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C78 H52 F16 N16 Ni4 O8, 4(C H4 O)'
_chemical_formula_sum            'C82 H68 F16 N16 Ni4 O12'
_chemical_formula_weight         2008.36
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-11-02 deposited with the CCDC.
2016-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.446(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.5027(4)
_cell_length_b                   21.7883(7)
_cell_length_c                   15.8999(4)
_cell_measurement_reflns_used    1887
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      2.615
_cell_volume                     4132.1(2)
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_collection       'BRUKER APEX2'
_computing_data_reduction        'BRUKER APEX2'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0608
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_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
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_diffrn_reflns_limit_k_min       -29
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_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            50699
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_diffrn_reflns_theta_max         30.87
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    1.006
_exptl_absorpt_correction_T_max  0.8749
_exptl_absorpt_correction_T_min  0.8034
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
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_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         12806
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0485P)^2^+3.5212P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1203
_reflns_number_gt                8788
_reflns_number_total             12806
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt04306a2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 7038322--7038324.cif.'
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7038324