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_7049310
_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
'C50 H24 N10 Sn, 2(C18 H36 K N2 O6), 4(C6 H4 Cl2)'
_chemical_formula_sum            'C110 H112 Cl8 K2 N14 O12 Sn'
_chemical_formula_weight         2302.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                90
_cell_angle_beta                 103.064(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.3794(4)
_cell_length_b                   13.9081(3)
_cell_length_c                   27.8398(8)
_cell_measurement_reflns_used    13767
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5570
_cell_measurement_theta_min      2.0840
_cell_volume                     5423.6(3)
_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      293(2)
_diffrn_detector_area_resol_mean 5.2283
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.903
_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    -13.00  56.00   1.00  100.00    --   15.86  57.00  30.00   69
  2  \w     42.00  77.00   1.00  100.00    --   15.86 178.00 150.00   35
  3  \w     -7.00  89.00   1.00  100.00    --   15.86  37.00 -60.00   96
  4  \w    -10.00  91.00   1.00  100.00    --   15.86  37.00-150.00  101
  5  \w    -99.00 -58.00   1.00  100.00    --  -16.01-178.00 -30.00   41
  6  \w    -22.00  16.00   1.00  100.00    --  -16.01 -99.00-180.00   38
;
_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  0.0557
_diffrn_reflns_av_unetI/netI     0.0815
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            58932
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.140
_diffrn_reflns_theta_min         1.645
_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83423
_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    1.410
_exptl_crystal_description       block
_exptl_crystal_F_000             2380
_exptl_crystal_size_max          0.287
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.066
_refine_diff_density_max         1.154
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         15808
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0604
_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^)+(0.0564P)^2^+1.3703P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1375
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10050
_reflns_number_total             15808
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00655a2.cif
_cod_data_source_block           sn2cnnc2crypt222kc6h4cl2
_cod_depositor_comments
'Adding full bibliography for 7049308--7049311.cif.'
_cod_database_code               7049310
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C32) = Uanis(C33) = Uanis(C34) = Uanis(C35) = Uanis(C36) = Uanis(C31)
3.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)
3.b Aromatic/amide H refined with riding coordinates:
 C121(H121), C114(H114), C109(H109), C102(H102), C33(H33), C34(H34), C35(H35),
 C36(H36), C119(H119), C118(H118), C117(H117), C116(H116), C107(H107),
 C106(H106), C105(H105), C104(H104)
;
_shelx_res_checksum              28026
_shelx_fab_checksum              74535
_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
;