Pivalate complexes of copper(ii) with aliphatic amines as potential precursors for depositing nanomaterials from the gas phase
Butrymowicz-Kubiak, A.; Luba, W.; Madajska, K.; Muzioł, T.; Szymańska, I. B.; New Journal of Chemistry 48 (2024) 6232–6245; doi:10.1039/D3NJ04959K

data_7063088
_publ_section_title
;
 Pivalate complexes of copper(ii) with aliphatic amines as potential
 precursors for depositing nanomaterials from the gas phase
;
_journal_issue                   14
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6232
_journal_page_last               6245
_journal_paper_doi               10.1039/D3NJ04959K
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety
'(Cu 2+)20, (O H 1-)25, (C5 H9 O2 1-)14, (N O3 1-), (C2 H7 N)6, (H2 O)16'
_chemical_formula_sum            'C82 H225 Cu20 N7 O72'
_chemical_formula_weight         3732.48
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2023-05-09 deposited with the CCDC.	2024-02-22 downloaded from the CCDC.
;
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_cell_length_c                   28.8931(7)
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_cell_measurement_temperature    100(2)
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_computing_data_collection       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
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_computing_publication_material  ciftab
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_diffrn_ambient_temperature      100(2)
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_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       25
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_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            59548
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.501
_diffrn_reflns_theta_min         3.189
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.55a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_description       plate
_exptl_crystal_F_000             7688
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.635
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         14603
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      4.666
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0749P)^2^+24.8831P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1240
_refine_ls_wR_factor_ref         0.1277
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12810
_reflns_number_total             14603
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj04959k2.cif
_cod_data_source_block           wl4-3Dshape
_cod_depositor_comments
'Adding full bibliography for 7063085--7063088.cif.'
_cod_database_code               7063088
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.752
_shelx_estimated_absorpt_t_max   0.895
_shelx_res_checksum              70307