Synthetic, Structural and Magnetic Implications of Introducing 2,2'-Dipyridylamide to Sodium Ferrate Complexes
Maddock, Lewis; Borilovic, Ivana; McIntyre, Jamie; Kennedy, Alan; Aromi, Guillem; Hevia, Eva; Dalton Trans.  (2017) –; doi:10.1039/C7DT01319A

data_7042822
_publ_section_title
;
 Synthetic, Structural and Magnetic Implications of Introducing
 2,2'-Dipyridylamide to Sodium Ferrate Complexes
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01319A
_journal_year                    2017
_chemical_formula_sum            'C30 H60 Fe N5 Na O2 Si4'
_chemical_formula_weight         714.03
_chemical_properties_physical
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
_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   geom
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_audit_update_record
;
2017-03-19 deposited with the CCDC.
2017-04-26 downloaded from the CCDC.
;
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_cell_angle_gamma                90
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_cell_volume                     4033.86(13)
_computing_cell_refinement       CrysalisPro
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_computing_publication_material  SHELXL
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_diffrn_ambient_temperature      123.1
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_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'OD Xcalibur, Eos'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 0.994
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_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
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_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         29.114
_diffrn_reflns_theta_min         3.242
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_description       plates
_exptl_crystal_F_000             1536
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_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.381
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_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         9918
_refine_ls_number_restraints     330
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0384
_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^)+(0.0373P)^2^+0.9274P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0880
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7690
_reflns_number_total             9918
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01319a2.cif
_cod_data_source_block           jamie_1
_cod_database_code               7042822
_shelxl_version_number           2013-3
_shelx_res_checksum              82048