Theoretical investigation of tetrahedral distortion of four-coordinate iron(II) centres in FePd(CN)<sub>4</sub>.
Fujii, Susumu; Ohtani, Ryo; Kuwabara, Akihide; Dalton transactions (Cambridge, England : 2003) 50 (2021) 1990–1994; doi:10.1039/d0dt04155f

data_7706383
_publ_section_title
;
 Theoretical investigation of tetrahedral distortion of four-coordinate
 iron(II) centres in FePd(CN)<sub>4</sub>.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1990
_journal_page_last               1994
_journal_paper_doi               10.1039/d0dt04155f
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C6 Ir N6, 3(K)'
_chemical_formula_sum            'C6 Ir K3 N6'
_chemical_formula_weight         465.62
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-06-21T07:41:17-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-06-21 deposited with the CCDC.	2021-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5320(4)
_cell_length_b                   8.4511(3)
_cell_length_c                   13.5945(5)
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.46
_cell_measurement_theta_min      3
_cell_volume                     1210.01(8)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0105
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            30455
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.364
_diffrn_reflns_theta_min         3.567
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.045
_exptl_absorpt_correction_T_max  0.786
_exptl_absorpt_correction_T_min  0.264
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'numerical from crystal shape'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.151
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.021
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1232
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.208
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.017
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0194P)^2^+1.1683P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0385
_refine_ls_wR_factor_ref         0.0426
_reflns_Friedel_coverage         0
_reflns_number_gt                853
_reflns_number_total             1232
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt04155f2.cif
_cod_data_source_block           k3[ir(cn)6]
_cod_depositor_comments
'Adding full bibliography for 7706383--7706389.cif.'
_cod_database_code               7706383
_shelx_shelxl_version_number     2018/3