Chirality organization of ferrocenes bearing dipeptide chains of heterochiral sequence.
Moriuchi, Toshiyuki; Nagai, Takayoshi; Hirao, Toshikazu; Organic letters 7 (2005) 5265–5268; doi:10.1021/ol052134t

data_1506747
_publ_section_title
;
 Chirality organization of ferrocenes bearing dipeptide chains of
 heterochiral sequence.
;
_journal_issue                   23
_journal_name_full               'Organic letters'
_journal_page_first              5265
_journal_page_last               5268
_journal_paper_doi               10.1021/ol052134t
_journal_volume                  7
_journal_year                    2005
_chemical_formula_moiety         'C43 H52 Cl10 Fe N8 O6 '
_chemical_formula_sum            'C43 H52 Cl10 Fe N8 O6'
_chemical_formula_weight         1187.31
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4525(2)
_cell_length_b                   21.2119(4)
_cell_length_c                   24.7104(4)
_cell_measurement_reflns_used    76539
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      1.3
_cell_volume                     5478.73(17)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 8.00
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            49338
_diffrn_reflns_theta_max         25.00
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.550
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.34
_refine_diff_density_min         -0.79
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   2.033
_refine_ls_number_parameters     629
_refine_ls_number_reflns         8365
_refine_ls_R_factor_gt           0.0979
_refine_ls_shift/su_max          2.8550
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2677
_reflns_number_gt                8365
_reflns_number_total             9639
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ol052134trom20050904_114342.cif
_cod_data_source_block           nagai0203
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '_geom_hbond_site_distance_dh' replaced with
'_geom_hbond_distance_DH' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_hbond_site_distance_ha' replaced with
'_geom_hbond_distance_HA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_hbond_site_distance_da' replaced with
'_geom_hbond_distance_DA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 5005 2017-03-03 11:38:54Z antanas 
;
_cod_original_cell_volume        5478.7(2)
_cod_original_sg_symbol_H-M      'P 21 21 21   '
_cod_original_formula_sum        'C43 H52 Cl10 Fe N8 O6 '
_cod_database_code               1506747