Electronic Communications in (Z)-Bis(ferrocenyl)ethylenes with Electron-Withdrawing Substituents
Solntsev, Pavlo V.; Dudkin, Semen V.; Sabin, Jared R.; Nemykin, Victor N.; Organometallics 30 (2011) 3037–; doi:10.1021/om2001266

data_4064471
_publ_section_title
;
 Electronic Communications in (Z)-Bis(ferrocenyl)ethylenes with
 Electron-Withdrawing Substituents
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              3037
_journal_paper_doi               10.1021/om2001266
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C24 H19 Fe2 N O2, C H2 Cl2'
_chemical_formula_sum            'C25 H21 Cl2 Fe2 N O2'
_chemical_formula_weight         550.05
_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
_cell_angle_alpha                63.18(3)
_cell_angle_beta                 80.01(3)
_cell_angle_gamma                87.34(3)
_cell_formula_units_Z            2
_cell_length_a                   10.253(2)
_cell_length_b                   11.074(2)
_cell_length_c                   11.120(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      18
_cell_measurement_theta_min      15
_cell_volume                     1109.0(5)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_molecular_graphics    'PLATON/PLUTON (Spek, 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       Unknown
_diffrn_measurement_device_type  Serial
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5096
_diffrn_reflns_theta_full        27.531
_diffrn_reflns_theta_max         27.531
_diffrn_reflns_theta_min         2.641
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.573
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.94
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0307
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5084
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.0003577
_refine_ls_shift/su_mean         6.2745333
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 7.91 10.5 3.04 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1006
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.1006
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              14
_reflns_limit_k_min              -12
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                4219
_reflns_number_total             5096
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.83
_oxford_diffrn_Wilson_scale      7.87
_oxford_refine_ls_r_factor_ref   0.0493
_oxford_refine_ls_scale          0.3777(3)
_oxford_reflns_number_all        5084
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_cod_data_source_file            om2001266_si_001.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1108.9(5)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C25 H21 Cl2 Fe2 N1 O2'
_cod_database_code               4064471