μ-Phenolato-μ-benzoato-bridged Dinuclear Copper(II) Cluster with a Ferromagnetic Coupling
MIKURIYA, Masahiro; SATO, Yuya; YOSHIOKA, Daisuke; X-ray Structure Analysis Online 34 (2018) 51–; doi:10.2116/xraystruct.34.51

data_1551564
_publ_section_title
;
 \m-Phenolato-\m-benzoato-bridged Dinuclear Copper(II) Cluster with a
 Ferromagnetic Coupling
;
_journal_issue                   0
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              51
_journal_paper_doi               10.2116/xraystruct.34.51
_journal_volume                  34
_journal_year                    2018
_chemical_formula_sum            'C34 H31 Cl3 Cu2 N4 O6'
_chemical_formula_weight         825.06
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
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_cell_length_c                   18.360(5)
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_computing_cell_refinement       'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_data_collection       'APEX3 (Bruker AXS)'
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/4'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0668
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_diffrn_reflns_limit_l_min       -24
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.920
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_diffrn_reflns_theta_max         28.807
_diffrn_reflns_theta_min         1.544
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.482
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_description       block
_exptl_crystal_F_000             3360
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_exptl_crystal_size_mid          0.170
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_refine_diff_density_max         0.879
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_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0543
_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^)+(0.0520P)^2^+1.7504P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1396
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5297
_reflns_number_total             8488
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            34_51_1.txt
_cod_data_source_block           cu1141m_0m_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/andrius/struct/COD-crude-data/automatic-downloads/current/J-STAGE/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 6524 2018-11-02 12:15:13Z antanas 
;
_cod_original_cell_volume        7057(3)
_cod_database_code               1551564
_shelx_shelxl_version_number     2014/7
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_shelx_estimated_absorpt_t_max   0.831
_shelx_res_checksum              38153
_shelx_hkl_checksum              13589
_shelx_fab_checksum              90312