endo- versus exo-Cyclic coordination in copper complexes with methylthiazolylcarboxylate tacn derivatives.
Guillou, Amaury; Lima, Luís M P; Esteban-Gómez, David; Delgado, Rita; Platas-Iglesias, Carlos; Patinec, Véronique; Tripier, Raphaël; Dalton transactions (Cambridge, England : 2003) 48 (2019) 8740–8755; doi:10.1039/c9dt01366k

data_7700024
_publ_section_title
;
 endo- versus exo-Cyclic coordination in copper complexes with
 methylthiazolylcarboxylate tacn derivatives.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8740
_journal_page_last               8755
_journal_paper_doi               10.1039/c9dt01366k
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety
;
        C38 H46 Cu3 N12 O4 S6 4+, (Cl O4 1-)4, 2(H2 O)
;
_chemical_formula_sum            'C38 H50 Cl4 Cu3 N12 O22 S6'
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_symmetry_space_group_name_Hall  '-P 1'
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_audit_creation_date             2017-09-18T15:53:51-00:00
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_audit_update_record
;
2019-03-13 deposited with the CCDC.    2019-05-17 downloaded from the CCDC.
;
_cell_angle_alpha                87.718(5)
_cell_angle_beta                 89.646(5)
_cell_angle_gamma                80.050(5)
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_cell_measurement_reflns_used    6663
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_cell_measurement_theta_max      26.428
_cell_measurement_theta_min      4.06
_cell_volume                     1427.39(15)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
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_computing_molecular_graphics
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        ORTEP3 for Windows (Farrugia, 1997)
        MERCURY  (Bruno et al., 2002)
;
_computing_publication_material
;
        WinGX (Farrugia, 1999)
        PLATON (Spek, 1990-2003)
        enCIFer (Allen et al., 2004)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.3622
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0318121
_diffrn_orient_matrix_UB_12      0.022859
_diffrn_orient_matrix_UB_13      -0.0434092
_diffrn_orient_matrix_UB_21      0.0611699
_diffrn_orient_matrix_UB_22      -0.0283669
_diffrn_orient_matrix_UB_23      -0.0238778
_diffrn_orient_matrix_UB_31      -0.0268468
_diffrn_orient_matrix_UB_32      -0.0588172
_diffrn_orient_matrix_UB_33      -0.0030502
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0705
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17173
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.41
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.602
_exptl_absorpt_correction_T_max  0.9242
_exptl_absorpt_correction_T_min  0.6545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
        Empirical absorption correction using spherical harmonics,
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;
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'fragment of flat rounded needle'
_exptl_crystal_F_000             789
_exptl_crystal_recrystallization_method
'from aqueous solution at room temperature,by slow evaporation of water'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5817
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0610P)^2^+1.6337P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.153
_reflns_number_gt                4621
_reflns_number_total             5817
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c9dt01366k2.cif
_cod_data_source_block           cuno2th1tha-e_296k
_cod_depositor_comments
;Adding full bibliography for 7700023--7700025.cif.

The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               7700024