3-(4-Pyridyl)-acetylacetone ‒ a fully featured substituted pyridine and a flexible linker for complex materials
Merkens, Carina; Truong, Khai-Nghi; Englert, Ulli; Acta Crystallographica Section B 70 (2014) 705–713; doi:10.1107/S2052520614006210

data_2105948
_publ_section_title
;
 3-(4-Pyridyl)-acetylacetone -- a fully featured substituted pyridine and
 a flexible linker for complex materials
;
_journal_coeditor_code           BM5063
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              705
_journal_page_last               713
_journal_paper_doi               10.1107/S2052520614006210
_journal_volume                  70
_journal_year                    2014
_chemical_formula_moiety         'C20 H22 Cd I2 N2 O4'
_chemical_formula_sum            'C20 H22 Cd I2 N2 O4'
_chemical_formula_weight         720.59
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_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.99
_cell_volume                     4712.1(5)
_computing_cell_refinement       'Bruker SAINT 2009'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT 2009'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'CCD area detector'
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_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       69
_diffrn_reflns_limit_l_min       -69
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_diffrn_reflns_theta_max         30.951
_diffrn_reflns_theta_min         0.829
_exptl_absorpt_coefficient_mu    3.574
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
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_exptl_crystal_description       block
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.290
_refine_diff_density_min         -1.109
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.41(3)
_refine_ls_extinction_method     none
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_refine_ls_number_restraints     5
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_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0227P)^2^+4.6056P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0756
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_reflns_number_total             14053
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bm5063sup1.cif
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_cod_database_code               2105948
_cod_database_fobs_code          2105948
_shelx_estimated_absorpt_t_min   0.469
_shelx_estimated_absorpt_t_max   0.695
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