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_2105950
_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
'C60 H60 Br2 Cd Fe2 N6 O12, 0.24(C2 H8 O2), 4.75(C H4 O), 6(H2 O)'
_chemical_formula_sum            'C65.23 H92.91 Br2 Cd Fe2 N6 O23.23'
_chemical_formula_weight         1716.66
_chemical_name_common            5
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
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_cell_length_b                   13.3560(16)
_cell_length_c                   13.9326(16)
_cell_measurement_reflns_used    4766
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.30
_cell_volume                     2058.8(4)
_computing_cell_refinement       'Bruker SAINT 2009'
_computing_data_collection       'Bruker SMART'
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_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      100(2)
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_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_theta_max         26.467
_diffrn_reflns_theta_min         2.052
_exptl_absorpt_coefficient_mu    1.644
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_description       plate
_exptl_crystal_F_000             882.1
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.297
_refine_diff_density_min         -1.049
_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0753P)^2^+3.9570P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1457
_refine_ls_wR_factor_ref         0.1567
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_reflns_number_total             8482
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bm5063sup1.cif
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_cod_database_fobs_code          2105950
_shelx_estimated_absorpt_t_min   0.589
_shelx_estimated_absorpt_t_max   0.952
_shelx_hkl_checksum              93967
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