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_7049309
_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         '2(C18 H36 K N2 O6), C34 H16 N10 O2 Sn'
_chemical_formula_sum            'C70 H88 K2 N14 O14 Sn'
_chemical_formula_weight         1546.43
_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   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-03-30
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5332)
;
_audit_update_record
;
2019-01-31 deposited with the CCDC.    2019-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                99.141(4)
_cell_angle_beta                 110.940(5)
_cell_angle_gamma                114.613(5)
_cell_formula_units_Z            1
_cell_length_a                   12.9251(7)
_cell_length_b                   13.2450(6)
_cell_length_c                   13.5088(7)
_cell_measurement_reflns_used    15788
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.4750
_cell_measurement_theta_min      1.8660
_cell_volume                     1830.2(2)
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.904
_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     10.89 200.89   1.00  100.00    --   28.00  73.42 -25.61  190
  2  \w     10.89 199.89   1.00  100.00    --   28.00  73.42  94.39  189
  3  \w     10.89 200.89   1.00  100.00    --   28.00  73.42-145.61  190
  4  \w    116.89 199.89   1.00  100.00    --   28.00  73.42 154.39   83
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0310574000
_diffrn_orient_matrix_UB_12      -0.0117201000
_diffrn_orient_matrix_UB_13      -0.0303819000
_diffrn_orient_matrix_UB_21      0.0528575000
_diffrn_orient_matrix_UB_22      0.0140168000
_diffrn_orient_matrix_UB_23      0.0518755000
_diffrn_orient_matrix_UB_31      -0.0304765000
_diffrn_orient_matrix_UB_32      -0.0605016000
_diffrn_orient_matrix_UB_33      -0.0049303000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19804
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.336
_diffrn_reflns_theta_min         1.732
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_target            MoK\a
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82863
_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    1.403
_exptl_crystal_description       block
_exptl_crystal_F_000             806
_exptl_crystal_size_max          0.391
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.905
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         9101
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0516
_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^)+(0.0784P)^2^+0.6790P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1417
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7468
_reflns_number_total             9101
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00655a2.cif
_cod_data_source_block           SnNCO2Pc2Crypt222K
_cod_depositor_comments
'Adding full bibliography for 7049308--7049311.cif.'
_cod_original_cell_volume        1830.15(17)
_cod_database_code               7049309
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C70 H88 K2 N14 O14 Sn1 '
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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:
 C301(H30A,H30B), C302(H30C,H30D), C303(H30E,H30F), C304(H30G,H30H), C305(H30I,
 H30J), C306(H30K,H30L), C307(H30M,H30N), C308(H30O,H30P), C309(H30Q,H30R),
 C310(H31A,H31B), C311(H31C,H31D), C312(H31E,H31F), C313(H31G,H31H), C314(H31I,
 H31J), C315(H31K,H31L), C316(H31M,H31N)
2.b Aromatic/amide H refined with riding coordinates:
 C109(H109), C110(H110), C111(H111), C112(H112), C113(H113), C114(H114),
 C115(H115), C116(H116)
;
_shelx_res_checksum              81621
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.148
_oxdiff_exptl_absorpt_empirical_full_min 0.869