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_1506749
_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         'C24 H27 Fe N4 O3.50 '
_chemical_formula_sum            'C24 H27 Fe N4 O3.5'
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_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.684(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9029(2)
_cell_length_b                   19.5118(3)
_cell_length_c                   12.2690(1)
_cell_measurement_reflns_used    20339
_cell_measurement_temperature    277.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.1
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_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_av_R_equivalents  0.068
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
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_diffrn_reflns_number            24029
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_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.14
_refine_diff_density_min         -0.47
_refine_ls_abs_structure_Flack   0.02(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   1.349
_refine_ls_number_parameters     602
_refine_ls_number_reflns         5748
_refine_ls_R_factor_gt           0.0874
_refine_ls_shift/su_max          3.5710
_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         0.2285
_reflns_number_gt                5748
_reflns_number_total             8499
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ol052134trom20050904_114505.cif
_cod_data_source_block           nagai0224
_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        2601.33(6)
_cod_original_formula_sum        'C24 H27 Fe N4 O3.50 '
_cod_database_code               1506749