Coordination-induced metal-to-macrocycle charge transfer and effect of cations on reorientation of the CN ligand in the {SnL<sub>2</sub>Mac}<sup>2-</sup> dianions (L = CN<sup>-</sup>, OCN<sup>-</sup>, Im<sup>-</sup>; Mac = phthalo- or naphthalocyanine).
Konarev, Dmitri V.; Kuzmin, Alexey V.; Shestakov, Alexander F.; Khasanov, Salavat S.; Lyubovskaya, Rimma N.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 4961–4972; doi:10.1039/c9dt00655a

data_7049308
_publ_section_title
;
 Coordination-induced metal-to-macrocycle charge transfer and effect of
 cations on reorientation of the CN ligand in the
 {SnL<sub>2</sub>Mac}<sup>2-</sup> dianions (L = CN<sup>-</sup>,
 OCN<sup>-</sup>, Im<sup>-</sup>; Mac = phthalo- or naphthalocyanine).
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4961
_journal_page_last               4972
_journal_paper_doi               10.1039/c9dt00655a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety
'C34 H16 N10 Sn, 2(C18 H36 K N2 O6), C6 H4 Cl2'
_chemical_formula_sum            'C76 H92 Cl2 K2 N14 O12 Sn'
_chemical_formula_weight         1661.42
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-01-31
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-01-31 deposited with the CCDC.    2019-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                63.247(2)
_cell_angle_beta                 74.649(2)
_cell_angle_gamma                67.758(2)
_cell_formula_units_Z            1
_cell_length_a                   12.7619(3)
_cell_length_b                   13.3263(3)
_cell_length_c                   14.0032(3)
_cell_measurement_reflns_used    23224
_cell_measurement_temperature    120.0(1)
_cell_measurement_theta_max      31.1560
_cell_measurement_theta_min      2.0790
_cell_volume                     1955.48(9)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.0(1)
_diffrn_detector_area_resol_mean 10.4566
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -60.00  23.00   1.00   40.00    --   15.86 -37.00 -30.00   83
  2  \w    -25.00  58.00   1.00   40.00    --   15.86 -99.00  90.00   83
  3  \w      1.00  78.00   1.00   40.00    --   15.86-132.00 -22.00   77
  4  \w    -89.00  11.00   1.00   40.00    --  -16.01 -77.00-150.00  100
  5  \w    -92.00   9.00   1.00   40.00    --  -16.01 -37.00 -90.00  101
  6  \w    -90.00  11.00   1.00   40.00    --  -16.01 -57.00  60.00  101
  7  \w    -40.00  60.00   1.00   40.00    --  -16.01  37.00-150.00  100
  8  \w    -93.00 -80.00   1.00   40.00    --  -16.01 154.00 114.24   13
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.896
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38361
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.244
_diffrn_reflns_theta_min         1.639
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.323
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.141
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         11418
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0287
_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^)+(0.0327P)^2^+0.6617P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0703
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10311
_reflns_number_total             11418
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00655a2.cif
_cod_data_source_block           SnNC2Pccrypt222k
_cod_depositor_comments
'Adding full bibliography for 7049308--7049311.cif.'
_cod_original_cell_volume        1955.49(9)
_cod_database_code               7049308
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.924
_shelx_estimated_absorpt_t_min   0.837
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C201(H20A,H20B), C202(H20C,H20D), C203(H20E,H20F), C204(H20G,H20H), C205(H20I,
 H20J), C206(H20K,H20L), C207(H20M,H20N), C208(H20O,H20P), C209(H20Q,H20R),
 C210(H21A,H21B), C211(H21C,H21D), C212(H21E,H21F), C213(H21G,H21H), C214(H21I,
 H21J), C215(H21K,H21L), C216(H21M,H21N), C217(H21O,H21P), C218(H21Q,H21R)
2.b Aromatic/amide H refined with riding coordinates:
 C102(H102), C103(H103), C104(H104), C105(H105), C110(H110), C111(H111),
 C112(H112), C113(H113)
;
_shelx_res_checksum              89224
_shelx_fab_checksum              75518
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;