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_7001359
_publ_section_title
;
 \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                 93.389(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.2028(4)
_cell_length_b                   9.6738(4)
_cell_length_c                   12.9507(8)
_cell_measurement_reflns_used    15431
_cell_measurement_temperature    277.2
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.0
_cell_volume                     1276.00(11)
_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  0.040
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11210
_diffrn_reflns_theta_max         25.00
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.409
_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          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.42
_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   1.107
_refine_ls_number_parameters     324
_refine_ls_number_reflns         4015
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          -0.0330
_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         0.1252
_reflns_number_gt                4015
_reflns_number_total             4152
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            b817652c.txt
_cod_data_source_block           fujiwara6210
_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        1276.0(1)
_cod_original_formula_sum        'C25 H28 Cl2 Fe N4 O3 '
_cod_database_code               7001359