Probing CH-π(alkyne) interactions in a series of ethynylferrocenes
McAdam, C. John; Cameron, Scott A.; Hanton, Lyall R.; Manning, Anthony R.; Moratti, Stephen C.; Simpson, Jim; CrystEngComm 14 (2012) 4369–; doi:10.1039/c2ce25267h

data_7208100
_publ_section_title
;
 Probing CH-\p(alkyne) interactions in a series of ethynylferrocenes
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              4369
_journal_paper_doi               10.1039/c2ce25267h
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C34 H24 Fe2'
_chemical_formula_sum            'C34 H24 Fe2'
_chemical_formula_weight         544.23
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.222(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.639(5)
_cell_length_b                   10.538(3)
_cell_length_c                   16.393(5)
_cell_measurement_reflns_used    3596
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      52.232
_cell_measurement_theta_min      4.971
_cell_volume                     2355.6(13)
_computing_cell_refinement       'XSCANS (Bruker, 1994)'
_computing_data_collection       'XSCANS (Bruker, 1994)'
_computing_data_reduction        'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and Mercury (Macrae et al., 2008)
;
_computing_publication_material
;
SHELXL-97, enCIFer (Allen et al., 2004), PLATON (Spek, 2009),
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      168(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector Bruker P4'
_diffrn_measurement_method       '\w 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  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0781
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18014
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         2.30
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.254
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.888958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Bruker, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.817
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4807
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.817
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0190P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0484
_refine_ls_wR_factor_ref         0.0515
_reflns_number_gt                2881
_reflns_number_total             4807
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2ce25267h.txt
_cod_data_source_block           c:\data20~1\js_res~1\js_john\defnapn\defnap
_cod_original_cell_volume        2355.8(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7208100