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_4348624
_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            'C28 H24 F12 N8 P2 Pt'
_chemical_formula_weight         957.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 95.581(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.2646(2)
_cell_length_b                   14.6852(3)
_cell_length_c                   17.0756(4)
_cell_measurement_reflns_used    6184
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.1760
_cell_measurement_theta_min      5.1640
_cell_volume                     1563.46(7)
_computing_cell_refinement
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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)
;
_computing_data_collection
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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)
;
_computing_data_reduction
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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)
;
_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 0.992
_diffrn_measured_fraction_theta_max 0.987
_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  0.1118
_diffrn_reflns_av_unetI/netI     0.0690
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12101
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.355
_diffrn_reflns_theta_min         3.978
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    10.368
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44710
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
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.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.034
_exptl_crystal_density_meas      Needle
_exptl_crystal_description
;
'Mon Oct 26 12:40:58 2015'
;
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.2547
_exptl_crystal_size_mid          0.0469
_exptl_crystal_size_min          0.0376
_refine_diff_density_max         5.694
_refine_diff_density_min         -6.403
_refine_diff_density_rms         0.417
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.348
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3228
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.345
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0710
_refine_ls_shift/su_max          0.000
_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          0.1791
_refine_ls_wR_factor_ref         0.1895
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2636
_reflns_number_total             3228
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01435_si_002.cif
_cod_data_source_block           PtBnpytri2PF62
_cod_depositor_comments
;
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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4348624
_shelxl_version_number           2014-3
_shelx_res_checksum              72034
_shelx_hkl_checksum              82916