Synthesis of iron selenide nanocrystals and thin films from bis(tetraisopropyldiselenoimidodiphosphinato)iron(ii) and bis(tetraphenyldiselenoimidodiphosphinato)iron(ii) complexes
Akhtar, Masood; Malik, Mohammad Azad; Raftery, James; O'Brien, Paul; J. Mater. Chem. A 2 (2014) 20612–; doi:10.1039/C4TA04054F

data_7235792
_publ_section_title
;
 Synthesis of iron selenide nanocrystals and thin films from
 bis(tetraisopropyldiselenoimidodiphosphinato)iron(ii) and
 bis(tetraphenyldiselenoimidodiphosphinato)iron(ii) complexes
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_journal_issue                   48
_journal_name_full               'J. Mater. Chem. A'
_journal_page_first              20612
_journal_paper_doi               10.1039/C4TA04054F
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'C48 H40 Fe N2 P4 Se4'
_chemical_formula_weight         1140.39
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.753(3)
_cell_angle_beta                 82.344(2)
_cell_angle_gamma                77.988(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0919(5)
_cell_length_b                   12.9751(6)
_cell_length_c                   18.0953(8)
_cell_measurement_reflns_used    7757
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      68.55
_cell_measurement_theta_min      4.52
_cell_volume                     2296.25(19)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14524
_diffrn_reflns_theta_full        66.60
_diffrn_reflns_theta_max         68.54
_diffrn_reflns_theta_min         4.52
_exptl_absorpt_coefficient_mu    7.857
_exptl_absorpt_correction_T_max  0.4282
_exptl_absorpt_correction_T_min  0.308854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         5.157
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.565
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         7985
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.565
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0608P)^2^+3.8386P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1703
_refine_ls_wR_factor_ref         0.1781
_reflns_number_gt                7121
_reflns_number_total             7985
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ta04054f2.cif
_cod_data_source_block           s3714ma_fe
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7235792