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_7038322
_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
'2(C78 H52 Cl4 F12 N16 Ni4 O8), 2(C H4 O), H2 O'
_chemical_formula_sum            'C158 H114 Cl8 F24 N32 Ni8 O19'
_chemical_formula_weight         3974.09
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_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                75.858(6)
_cell_angle_beta                 69.560(5)
_cell_angle_gamma                68.566(5)
_cell_formula_units_Z            1
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_cell_length_b                   16.590(2)
_cell_length_c                   17.807(3)
_cell_measurement_reflns_used    9524
_cell_measurement_temperature    100(2)
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_cell_volume                     4041.0(10)
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II 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  0.0361
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_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
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_diffrn_reflns_limit_k_min       -23
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_diffrn_reflns_limit_l_min       -25
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2014
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         24707
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_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0385P)^2^+4.2452P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0910
_reflns_number_gt                21043
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt04306a2.cif
_cod_data_source_block           ms7
_cod_depositor_comments
'Adding full bibliography for 7038322--7038324.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7038322