Determination of the Cu(III)-OH Bond Distance by Resonance Raman Spectroscopy Using a Normalized Version of Badger's Rule.
Spaeth, Andrew D.; Gagnon, Nicole L.; Dhar, Debanjan; Yee, Gereon M.; Tolman, William B.; Journal of the American Chemical Society 139 (2017) 4477–4485; doi:10.1021/jacs.7b00210

data_4131224
_publ_section_title
;
 Determination of the Cu(III)-OH Bond Distance by Resonance Raman
 Spectroscopy Using a Normalized Version of Badger's Rule.
;
_journal_issue                   12
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4477
_journal_page_last               4485
_journal_paper_doi               10.1021/jacs.7b00210
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C47 H76 Cu N4 O4'
_chemical_formula_sum            'C47 H76 Cu N4 O4'
_chemical_formula_weight         824.65
_chemical_name_common            LCuOH
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
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_cell_length_b                   25.345(5)
_cell_length_c                   18.453(3)
_cell_measurement_reflns_used    2775
_cell_measurement_temperature    296(2)
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_computing_cell_refinement       'SAINT, Bruker'
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'area detector, omega scans per phi'
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_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            57423
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.549
_diffrn_reflns_theta_min         1.607
_diffrn_source                   normal
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_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            blue-purple
_exptl_crystal_density_diffrn    1.027
_exptl_crystal_description       block
_exptl_crystal_F_000             1788
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
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_refine_ls_R_factor_gt           0.0872
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0393P)^2^+19.6771P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2013
_refine_ls_wR_factor_ref         0.2069
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8771
_reflns_number_total             11086
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b00210_si_001.cif
_cod_data_source_block           14217_01m_a_sqd
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        5335.9(17)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4131224
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.877
_shelx_estimated_absorpt_t_max   0.916
_shelx_res_checksum              36951
_shelx_hkl_checksum              48830