Heterometallic [MnPtn(L)2n](x+) Macrocycles from Dichloromethane-Derived Bis-2-pyridyl-1,2,3-triazole Ligands.
Preston, Dan; Tucker, Robert A. J.; Garden, Anna L.; Crowley, James D.; Inorganic chemistry 55 (2016) 8928–8934; doi:10.1021/acs.inorgchem.6b01435

data_4348623
_publ_section_title
;
 Heterometallic [MnPtn(L)2n](x+) Macrocycles from Dichloromethane-Derived
 Bis-2-pyridyl-1,2,3-triazole Ligands.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8928
_journal_page_last               8934
_journal_paper_doi               10.1021/acs.inorgchem.6b01435
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C54 H67.33 B1.73 F6.93 N16 O5.33 Pt'
_chemical_formula_weight         1371.46
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                101.962(5)
_cell_angle_beta                 102.681(6)
_cell_angle_gamma                94.602(5)
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_cell_length_c                   19.1823(11)
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
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_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector_area_resol_mean 5.1725
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.2821
_diffrn_reflns_av_unetI/netI     0.2956
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            65422
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.008
_diffrn_reflns_theta_min         3.127
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.066
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59922
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_density_diffrn    1.514
_exptl_crystal_description
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'Mon Nov 30 08:08:15 2015'
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_exptl_crystal_F_000             2085
_exptl_crystal_size_max          0.0893
_exptl_crystal_size_mid          0.0563
_exptl_crystal_size_min          0.0434
_refine_diff_density_max         1.461
_refine_diff_density_min         -1.218
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.822
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1143
_refine_ls_number_reflns         17976
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      0.822
_refine_ls_R_factor_all          0.2400
_refine_ls_R_factor_gt           0.0903
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1892
_refine_ls_wR_factor_ref         0.2537
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5716
_reflns_number_total             17976
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01435_si_002.cif
_cod_data_source_block           Pt1b2BF42
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Gaussian' was
changed to 'gaussian' 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_database_code               4348623
_shelxl_version_number           2014-3
_shelx_res_checksum              49769
_shelx_hkl_checksum              94494