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_2022364
_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          '[Zn2 {(C9 H13 O2 P) (C17 H14 O P) Fe}2 Cl2]'
_chemical_formula_moiety         'C52 H54 Cl2 Fe2 O6 P4 Zn2'
_chemical_formula_sum            'C52 H54 Cl2 Fe2 O6 P4 Zn2'
_chemical_formula_weight         1212.17
_chemical_name_systematic
;
Bis[\m-(<i>tert</i>-butyl)(1'-diphenylphosphinoylferrocen-1-yl)phosphinato-\
\k^3^<i>O</i>,<i>O</i>':<i>O</i>'']bis[chloridozinc(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
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                83.078(2)
_cell_angle_beta                 87.002(2)
_cell_angle_gamma                70.848(3)
_cell_formula_units_Z            1
_cell_length_a                   10.8762(3)
_cell_length_b                   11.3163(3)
_cell_length_c                   13.5343(4)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5560
_cell_measurement_theta_min      3.6820
_cell_volume                     1561.97(8)
_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
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SHELXTL (Bruker, 2013)
;
_computing_publication_material
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SHELXTL (Bruker, 2013)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXTL (Bruker, 2013)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.880
_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  0.0597
_diffrn_reflns_av_unetI/netI     0.0836
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23684
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.425
_diffrn_reflns_theta_min         3.406
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_standards_decay_%        '< 1'
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.442
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.14829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_description       needle
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.374
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         7596
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0540
_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^)+(0.0471P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1222
_reflns_number_gt                5000
_reflns_number_total             7596
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 2022363--2022366.cif.'
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