Novel ferrocene receptors for barbiturates and ureas
Collinson, Simon R.; Tucker, James H. R.; Gelbrich, T.; Hursthouse, Michael B.; Chemical Communications  (2001) 555–; doi:10.1039/b009820p

data_7114908
_publ_section_title
;
 Novel ferrocene receptors for barbiturates and ureas
;
_journal_issue                   6
_journal_name_full               'Chemical Communications'
_journal_page_first              555
_journal_paper_doi               10.1039/b009820p
_journal_year                    2001
_chemical_formula_sum            'C36.5 H40.5 Cl1.5 Fe N8 O7'
_chemical_formula_weight         812.29
_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                 107.39(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.281(2)
_cell_length_b                   26.560(5)
_cell_length_c                   13.995(3)
_cell_measurement_temperature    150(2)
_cell_volume                     4001.6(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0840
_diffrn_reflns_av_sigmaI/netI    0.1124
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17508
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_T_max  0.9636
_exptl_absorpt_correction_T_min  0.9486
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1692
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         6173
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.1679
_refine_ls_R_factor_gt           0.0841
_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^)+(0.0005P)^2^+10.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1566
_refine_ls_wR_factor_ref         0.1740
_reflns_number_gt                3136
_reflns_number_total             6173
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b009820p.txt
_cod_data_source_block           s92
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        4001.5(14)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C36.50 H40.50 Cl1.50 Fe N8 O7'
_cod_database_code               7114908