Crystal packing principles for ferrocenyl groups linked by polyyne chains: dimorphism of Fc-C4-Fc
Maharaj, Felicia; McDonagh, Andrew; Scudder, Marcia; Craig, Don; Dance, Ian; CrystEngComm 5 (2003) 305–; doi:10.1039/b307082d

data_7204715
_publ_section_title
;
 Crystal packing principles for ferrocenyl groups linked by polyyne
 chains: dimorphism of Fc-C4-Fc
;
_journal_issue                   53
_journal_name_full               CrystEngComm
_journal_page_first              305
_journal_paper_doi               10.1039/b307082d
_journal_volume                  5
_journal_year                    2003
_chemical_formula_moiety         'C24 H18 Fe2'
_chemical_formula_sum            'C24 H18 Fe2'
_chemical_formula_weight         418.1
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source
'International Tables for X-ray Crystallography, Vol. IV'
_audit_creation_method           'RAELSPUB and manual entry'
_cell_angle_alpha                90
_cell_angle_beta                 102.35(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.049(2)
_cell_length_b                   9.568(2)
_cell_length_c                   8.767(2)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    294
_cell_measurement_theta_max      15
_cell_measurement_theta_min      14
_cell_volume                     905.4(3)
_computing_cell_refinement       'CAD4 Version 5.0, 1989'
_computing_data_collection       'CAD4 Version 5.0, 1989'
_computing_data_reduction        'Local program'
_computing_molecular_graphics    'ORTEP-II, (Johnson, 1976)'
_computing_publication_material  'Local programs'
_computing_structure_refinement  'RAELS, (Rae, 1989)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1712
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  30min
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    1.605
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.53
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             428.0
_exptl_crystal_size_rad          0.1
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.47
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1328
_refine_ls_R_factor_gt           0.025
_refine_ls_shift/su_max          0.015
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.038
_reflns_number_gt                1328
_reflns_number_total             1597
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b307082d.txt
_cod_data_source_block           DID309
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7204715