Control over coordination self-assembly of flexible, multidentate ligands by stepwise metal coordination of isopyrazole subunits.
Ashida, Yoshiko; Manabe, Yumehiro; Yoshioka, Shota; Yoneda, Tomoki; Inokuma, Yasuhide; Dalton transactions (Cambridge, England : 2003) 48 (2019) 818–822; doi:10.1039/c8dt04935a

data_7048378
_publ_section_title
;
 Control over coordination self-assembly of flexible, multidentate ligands
 by stepwise metal coordination of isopyrazole subunits.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              818
_journal_page_last               822
_journal_paper_doi               10.1039/c8dt04935a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C28 H44 N8 Pd, 2(B F4)'
_chemical_formula_sum            'C28 H44 B2 F8 N8 Pd'
_chemical_formula_weight         772.73
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2018-12-15 deposited with the CCDC.
2018-12-18 downloaded from the CCDC.
;
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_diffrn_ambient_temperature      123(2)
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_diffrn_measured_fraction_theta_max 0.826
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_radiation_monochromator  mirror
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_diffrn_reflns_Laue_measured_fraction_full 0.995
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_diffrn_reflns_point_group_measured_fraction_full 0.995
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_diffrn_reflns_theta_max         29.497
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_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
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_exptl_absorpt_coefficient_mu    0.617
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.43a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
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_exptl_crystal_F_000             792
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_refine_ls_number_reflns         7871
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_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0386P)^2^+1.5417P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0827
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6594
_reflns_number_total             7871
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04935a2.cif
_cod_data_source_block           Pd1L2
_cod_depositor_comments
'Adding full bibliography for 7048378--7048381.cif.'
_cod_database_code               7048378
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.887
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_shelx_res_checksum              74065