1,1'-Bis(3-phenylquinoxalin-2-yl)ferrocene dichloromethane solvate
Ahmed, S. Zaka,; Glidewell, Christopher; Ferguson, George; Acta Crystallographica Section C 55 (1999) 503–506; doi:10.1107/S010827019801186X

data_2008426
_publ_section_title
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 1,1'-Bis(3-phenylquinoxalin-2-yl)ferrocene dichloromethane solvate
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_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              503
_journal_page_last               506
_journal_paper_doi               10.1107/S010827019801186X
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Fe (C19 H13 N2)2] , 0.9C H2 Cl2'
_chemical_formula_moiety         'C38 H26 Fe N4, 0.90(C H2 Cl2)'
_chemical_formula_sum            'C38.9 H27.8 Cl1.8 Fe N4'
_chemical_formula_weight         670.78
_chemical_name_systematic
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1,1'-Bis(3-phenylquinoxalin-2-yl)ferrocene dichloromethane solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                83.58(2)
_cell_angle_beta                 79.634(16)
_cell_angle_gamma                72.990(15)
_cell_formula_units_Z            2
_cell_length_a                   8.3216(16)
_cell_length_b                   12.392(3)
_cell_length_c                   15.949(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      18.03
_cell_measurement_theta_min      9.65
_cell_volume                     1544.0(5)
_computing_cell_refinement       'SET4 & CELDIM in CAD-4-PC Software.'
_computing_data_collection       'CAD-4-PC Software (Enraf-Nonius, 1992)'
_computing_data_reduction        'DATRD2 in NRCVAX96 (Gabe et al., 1989)'
_computing_molecular_graphics
'NRCVAX96, ORTEPII (Johnson, 1976) and PLATON (Spek, 1998)'
_computing_publication_material
'NRCVAX96, SHELXL97  and PREP8 (Ferguson, 1998)'
_computing_structure_refinement  'NRCVAX96 and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'NRCVAX96 via Patterson heavy-atom method'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.135
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5739
_diffrn_reflns_theta_full        25.45
_diffrn_reflns_theta_max         25.45
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        1.9
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'ABSO in NRCVAX (Gabe et al., 1989)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             691
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.273
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.852
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         5739
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.852
_refine_ls_R_factor_all          0.145
_refine_ls_R_factor_gt           0.067
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0617P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.144
_reflns_number_gt                2727
_reflns_number_total             5739
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1238.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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        1544.1(6)
_cod_original_formula_sum        'C38.90 H27.80 Cl1.80 Fe N4'
_cod_database_code               2008426