3-(4-Pyridyl)-2,4-pentanedione – a bridge between coordinative, halogen, and hydrogen bonds
Merkens, Carina; Pan, Fangfang; Englert, Ulli; CrystEngComm 15 (2013) 8153–; doi:10.1039/c3ce41306c

data_7210611
_publ_section_title
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 3-(4-Pyridyl)-2,4-pentanedione -- a bridge between coordinative, halogen,
 and hydrogen bonds
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_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              8153
_journal_paper_doi               10.1039/c3ce41306c
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C30 H30 Fe N3 O6, C6 F4 I2, C H Cl3'
_chemical_formula_sum            'C37 H31 Cl3 F4 Fe I2 N3 O6'
_chemical_formula_weight         1105.65
_chemical_name_common            'Fe(acacPy)3 - TFDIB'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.3409(6)
_cell_angle_beta                 98.4034(7)
_cell_angle_gamma                95.2702(7)
_cell_formula_units_Z            2
_cell_length_a                   7.6330(4)
_cell_length_b                   16.4167(8)
_cell_length_c                   18.6385(9)
_cell_measurement_reflns_used    8110
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.26
_cell_measurement_theta_min      2.24
_cell_volume                     2092.38(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_source         microsource
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31874
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         30.91
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    2.092
_exptl_absorpt_correction_T_max  0.7443
_exptl_absorpt_correction_T_min  0.5919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1082
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.873
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         12075
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0382P)^2^+0.9373P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0856
_reflns_number_gt                10084
_reflns_number_total             12075
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41306c.txt
_cod_data_source_block           2
_cod_depositor_comments
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The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7210611