Transition-metal complexes of group 12 with 1,1'-bis(phosphanyl)ferrocene ligands
Chaudhary, Karan; Trivedi, Manoj; Masram, Dhanraj T.; Rath, Nigam P.; Acta Crystallographica Section C 77 (2021) 240–248; doi:10.1107/S2053229621004162

data_2022363
_publ_section_title
;
 Transition-metal complexes of group 12 with 1,1'-bis(phosphanyl)ferrocene
 ligands
;
_journal_coeditor_code           YD3016
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              240
_journal_page_last               248
_journal_paper_doi               10.1107/S2053229621004162
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Cd Cl2 {(C17 H14 O P) (C13 H22 P) Fe}]'
_chemical_formula_moiety         'C30 H36 Cd Cl2 Fe O P2'
_chemical_formula_sum            'C30 H36 Cd Cl2 Fe O P2'
_chemical_formula_weight         713.68
_chemical_name_systematic
;
Dichlorido[1-diphenylphosphinoyl-1'-(di-<i>tert</i>-butylphosphanyl)ferrocene-\
\k^2^<i>O</i>,<i>P</i>]cadmium(II)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                91.454(3)
_cell_angle_beta                 106.989(3)
_cell_angle_gamma                101.534(3)
_cell_formula_units_Z            2
_cell_length_a                   9.8113(4)
_cell_length_b                   9.8273(4)
_cell_length_c                   16.6898(5)
_cell_measurement_reflns_used    7873
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5560
_cell_measurement_theta_min      3.6820
_cell_volume                     1501.86(10)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
SHELXTL (Bruker, 2013)
;
_computing_publication_material
;
SHELXTL (Bruker, 2013)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXTL (Bruker, 2013)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9853
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measurement_device_type  'Rigaku Xcalibur Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22618
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.527
_diffrn_reflns_theta_min         3.307
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.498
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_description       Needle
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.973
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         7295
_refine_ls_number_restraints     106
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0498
_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^)+(0.0250P)^2^+2.1154P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0986
_reflns_number_gt                5458
_reflns_number_total             7295
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yd3016sup1.cif
_cod_data_source_block           Complex-1
_cod_depositor_comments
'Adding full bibliography for 2022363--2022366.cif.'
_cod_database_code               2022363
_cod_database_fobs_code          2022363
_shelx_estimated_absorpt_t_min   0.586
_shelx_estimated_absorpt_t_max   0.807
_shelx_hkl_checksum              83492
_shelx_res_checksum              63790