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_7042824
_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            'C37.5 H36 Fe N9 Na O'
_chemical_formula_weight         707.59
_chemical_properties_physical
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-03-19 deposited with the CCDC.
2017-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.067(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.5102(10)
_cell_length_b                   9.6402(4)
_cell_length_c                   17.7307(7)
_cell_measurement_reflns_used    2039
_cell_measurement_temperature    123.6(8)
_cell_measurement_theta_max      67.1010
_cell_measurement_theta_min      4.3660
_cell_volume                     3462.0(3)
_computing_cell_refinement       CrysalisPro
_computing_data_collection       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      123.6(8)
_diffrn_detector_area_resol_mean 16.0268
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'OD Gemini S'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_unetI/netI     0.1321
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11902
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         70.980
_diffrn_reflns_theta_min         4.366
_exptl_absorpt_coefficient_mu    3.974
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_description       plates
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         6609
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0573
_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^)+(0.0133P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1339
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3787
_reflns_number_total             6609
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01319a2.cif
_cod_data_source_block           jamie_4_prep
_cod_original_formula_sum        'C37.50 H36 Fe N9 Na O'
_cod_database_code               7042824
_shelxl_version_number           2013-3
_shelx_res_checksum              42181