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_1512835
_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_formula_sum            'C34.5 H39 Mn Ni O3'
_chemical_formula_weight         615.31
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                106.682(3)
_cell_angle_beta                 95.536(3)
_cell_angle_gamma                102.028(3)
_cell_formula_units_Z            2
_cell_length_a                   7.4299(5)
_cell_length_b                   14.9559(11)
_cell_length_c                   14.9648(11)
_cell_measurement_reflns_used    5568
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      21.77
_cell_measurement_theta_min      2.79
_cell_volume                     1536.11(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker kappa APEX-II CCD Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_sigmaI/netI    0.0673
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            38079
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         5.10
_exptl_absorpt_coefficient_mu    1.056
_exptl_absorpt_correction_T_max  0.9792
_exptl_absorpt_correction_T_min  0.8750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             646
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         6177
_refine_ls_number_restraints     442
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0492P)^2^+0.9210P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                4009
_reflns_number_total             6177
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-394-752-756-3.cif
_cod_data_source_block           III
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C34.50 H39 Mn Ni O3'
_cod_database_code               1512835