Synthesis and structure of some heterobimetallic complexes having a polyalkyl-s-indacenyl spacer
Cesar Morales-Verdejo; Ivan Martinez; Desmond Mac-Leod Carey; Ivonne Chavez; Juan Manuel Manriquez; Dimitri Matioszek; Nathalie Saffon; Annie Castel; Pierre Riviere; Elies Molins; Inorganica Chimica Acta 394 (2013) 752–756; doi:10.1016/j.ica.2012.09.040

data_1512833
_publ_section_title
;
 Synthesis and structure of some heterobimetallic complexes having a
 polyalkyl-s-indacenyl spacer
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              752
_journal_page_last               756
_journal_paper_doi               10.1016/j.ica.2012.09.040
_journal_volume                  394
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C38 H50 Fe1 Ni1'
_chemical_formula_sum            'C38 H50 Fe Ni'
_chemical_formula_weight         621.34
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 106.13(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.948(3)
_cell_length_b                   14.792(5)
_cell_length_c                   11.344(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      8.7
_cell_measurement_theta_min      6.8
_cell_measurement_wavelength     0.71073
_cell_volume                     1603.6(13)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega scans'
_diffrn_orient_matrix_type
;
  x-axis points to radiation source
  the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      -0.099108
_diffrn_orient_matrix_UB_12      0.020098
_diffrn_orient_matrix_UB_13      -0.01349
_diffrn_orient_matrix_UB_21      0.033349
_diffrn_orient_matrix_UB_22      0.061805
_diffrn_orient_matrix_UB_23      0.030223
_diffrn_orient_matrix_UB_31      -0.003764
_diffrn_orient_matrix_UB_32      0.018623
_diffrn_orient_matrix_UB_33      -0.085588
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3843
_diffrn_reflns_theta_full        27.96
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         2.32
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.064
_exptl_absorpt_correction_T_max  0.6969
_exptl_absorpt_correction_T_min  0.6541
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
        Walker, N. & Stuart, D (1983) Acta. Cryst. A39, 158-166
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         3843
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0569P)^2^+0.8145P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1135
_reflns_number_gt                3156
_reflns_number_total             3843
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-394-752-756-1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1603.6(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1512833