A new nitrogen rich open chain diazine ligand system: synthesis coordination chemistry and magneto-structural studies.
Anwar, Muhammad U.; Al-Harrasi, Ahmed; Gavey, Emma L.; Pilkington, Melanie; Rawson, Jeremy M.; Thompson, Laurence K.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 2511–2521; doi:10.1039/c7dt03845c

data_7045135
_publ_section_title
;
 A new nitrogen rich open chain diazine ligand system: synthesis
 coordination chemistry and magneto-structural studies.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2511
_journal_page_last               2521
_journal_paper_doi               10.1039/c7dt03845c
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety
;
C52 H52 Fe4 N16 O10, 6 (C F3 S O3), 1.5(C2 H3 N), C4H10O
;
_chemical_formula_sum            'C65 H66.5 F18 Fe4 N17.5 O29 S6'
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_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
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_atom_sites_solution_secondary   difmap
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_audit_update_record
;
2017-12-06 deposited with the CCDC.
2017-12-21 downloaded from the CCDC.
;
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_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.92
_cell_volume                     5122.6(6)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX II with Photon 100 CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       18
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_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
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_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            111297
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_exptl_crystal_description       plate
_exptl_crystal_F_000             2346
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_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0684
_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^)+(0.0794P)^2^+30.5571P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.2082
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12925
_reflns_number_total             18011
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03845c2.cif
_cod_data_source_block           complex5
_cod_depositor_comments
'Adding full bibliography for 7045131--7045135.cif.'
_cod_original_formula_sum        'C65 H66.50 F18 Fe4 N17.50 O29 S6'
_cod_database_code               7045135
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.918
_shelx_estimated_absorpt_t_max   0.977
_exptl_absorpt_special_details
;
SADABS 2016/2 Bruker AXS Madison WI USA
;
_shelx_res_checksum              84832
_shelx_fab_checksum              16221