Heterobimetallic complexes with highly flexible 1,1'-bis(phospholanoalkyl)ferrocene ligands.
Schmied, Andy; Straube, Axel; Grell, Toni; Jähnigen, Sascha; Hey-Hawkins, Evamarie; Dalton transactions (Cambridge, England : 2003) 44 (2015) 18760–18768; doi:10.1039/c5dt02567b

data_7035962
_publ_section_title
;
 Heterobimetallic complexes with highly flexible
 1,1'-bis(phospholanoalkyl)ferrocene ligands.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18760
_journal_page_last               18768
_journal_paper_doi               10.1039/c5dt02567b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C26 H40 Fe P2 Se2'
_chemical_formula_weight         628.29
_chemical_name_systematic        1,1?-Bis(4-(phospholanoselenide)butyl)ferrocene
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2015-02-02T08:15:02-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-07-06 deposited with the CCDC.
2015-07-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 92.871(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   7.958(5)
_cell_length_b                   10.195(5)
_cell_length_c                   32.986(5)
_cell_measurement_reflns_used    3069
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.164
_cell_measurement_theta_min      3.27
_cell_volume                     2673(2)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.356
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.04137325
_diffrn_orient_matrix_UB_12      0.04292505
_diffrn_orient_matrix_UB_13      -0.0141767
_diffrn_orient_matrix_UB_21      -0.0277906
_diffrn_orient_matrix_UB_22      0.0389217
_diffrn_orient_matrix_UB_23      0.0161911
_diffrn_orient_matrix_UB_31      0.07405345
_diffrn_orient_matrix_UB_32      0.03848845
_diffrn_orient_matrix_UB_33      -0.0005579
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            9149
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.47
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.42
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.47996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.87
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.294
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2724
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.294
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0207P)^2^+16.1382P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1156
_reflns_number_gt                2478
_reflns_number_total             2724
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c5dt02567b2.cif
_cod_data_source_block           x2190
_cod_depositor_comments
'Adding full bibliography for 7035957--7035962.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7035962