1,2-Diaza-4-phosphaferrocenes: Synthesis, Structural Characterization, 57Fe Mössbauer Spectrum Analysis, and DFT Calculation
Zheng, Wenjun; Duan, Lian; Zhang, Xiang; Dalton Trans.  (2017) –; doi:10.1039/C7DT01732D

data_7043277
_publ_section_title
;
 1,2-Diaza-4-phosphaferrocenes: Synthesis, Structural Characterization,
 57Fe M\"ossbauer Spectrum Analysis, and DFT Calculation
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01732D
_journal_year                    2017
_chemical_formula_sum            'C20 H33 Fe N2 P'
_chemical_formula_weight         388.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-06-02 deposited with the CCDC.
2017-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.554(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.2288(7)
_cell_length_b                   8.6506(3)
_cell_length_c                   26.1206(9)
_cell_measurement_reflns_used    3940
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.3160
_cell_measurement_theta_min      3.6410
_cell_volume                     4271.4(3)
_computing_cell_refinement
; 
'Mon Aug 18 17:51:41 2014' 
;
_computing_data_collection
; 
'Mon Aug 18 17:51:41 2014' 
;
_computing_data_reduction
; 
'Mon Aug 18 17:51:41 2014' 
;
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 16.0251
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            14394
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.498
_diffrn_reflns_theta_min         2.901
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.00108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
'Mon Aug 18 17:51:41 2014' 
;
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_description
; 
'Mon Aug 18 17:51:41 2014' 
;
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         4429
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0352
_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^)+(0.0450P)^2^+1.2457P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0917
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3578
_reflns_number_total             4429
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01732d2.cif
_cod_data_source_block           081801
_cod_original_cell_volume        4271.4(2)
_cod_database_code               7043277
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.891
_shelx_estimated_absorpt_t_max   0.926
_shelx_res_checksum              5525