β-Turn-structure-assembled palladium complexes by complexation-induced self-organization of ferrocene‒dipeptide conjugates
Moriuchi, Toshiyuki; Fujiwara, Takashi; Hirao, Toshikazu; Dalton Transactions  (2009) 4286–4288; doi:10.1039/b817652c

data_7001360
_publ_section_title
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 \b-Turn-structure-assembled palladium complexes by
 complexation-induced self-organization of ferrocene--dipeptide
 conjugates
;
_journal_issue                   22
_journal_name_full               'Dalton Transactions'
_journal_page_first              4286
_journal_page_last               4288
_journal_paper_doi               10.1039/b817652c
_journal_year                    2009
_chemical_formula_moiety         'C25 H28 Cl2 Fe N4 O3 '
_chemical_formula_sum            'C25 H28 Cl2 Fe N4 O3'
_chemical_formula_weight         559.27
_space_group_IT_number           4
_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                 93.298(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.2083(6)
_cell_length_b                   9.6645(8)
_cell_length_c                   12.949(1)
_cell_measurement_reflns_used    12505
_cell_measurement_temperature    277.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.0
_cell_volume                     1275.41(16)
_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 5.00
_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  0.033
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11804
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.37
_refine_ls_abs_structure_Flack   0.01(2)
_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   1.137
_refine_ls_number_parameters     324
_refine_ls_number_reflns         5105
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.0530
_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         0.1461
_reflns_number_gt                5105
_reflns_number_total             5712
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            b817652c.txt
_cod_data_source_block           fujiwara6211
_cod_depositor_comments
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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        1275.4(2)
_cod_original_formula_sum        'C25 H28 Cl2 Fe N4 O3 '
_cod_database_code               7001360