(2<i>E</i>,6<i>E</i>)-2,6-Bis(ferrocenylmethylidene)cyclohexanone dichloromethane monosolvate
Long, Shi-Jia; Yang, Wu; Liu, Yong-Hong; Acta Crystallographica Section E 68 (2012) m1064–; doi:10.1107/S1600536812030899

data_2235826
_publ_section_title
;
 (2<i>E</i>,6<i>E</i>)-2,6-Bis(ferrocenylmethylidene)cyclohexanone
 dichloromethane monosolvate
;
_journal_coeditor_code           HB6805
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1064
_journal_paper_doi               10.1107/S1600536812030899
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Fe2 (C5 H5)2 (C18 H16 O)] , C H2 Cl2'
_chemical_formula_moiety         'C28 H26 Fe2 O, C H2 Cl2'
_chemical_formula_sum            'C29 H28 Cl2 Fe2 O'
_chemical_formula_weight         575.11
_chemical_melting_point_lt       436
_chemical_name_systematic
;
(2<i>E</i>,6<i>E</i>)-2,6-Bis(ferrocenylmethylidene)cyclohexanone
dichloromethane monosolvate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.127(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.417(4)
_cell_length_b                   9.330(4)
_cell_length_c                   14.449(6)
_cell_measurement_reflns_used    1462
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.282
_cell_measurement_theta_min      2.610
_cell_volume                     1249.7(9)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008<i>b</i>)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008<i>b</i>)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008<i>b</i>)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0728
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6984
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    1.395
_exptl_absorpt_correction_T_max  0.8286
_exptl_absorpt_correction_T_min  0.5918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008<i>a</i>)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.489
_refine_ls_abs_structure_details
'Flack (1983), <b>with how many Friedel pairs?</b>'
_refine_ls_abs_structure_Flack   0.60(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4224
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0556P)^2^+0.3275P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1274
_reflns_number_gt                2923
_reflns_number_total             4224
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6805.cif
_cod_data_source_block           I
_cod_original_cell_volume        1249.7(8)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2235826
_cod_database_fobs_code          2235826