Synthesis and properties of N-methylimidazole solvates of vanadium(ii), chromium(ii) and iron(ii) phthalocyanines. Strong NIR absorption in V<sup>II</sup>(MeIm)<sub>2</sub>(Pc<sup>2-</sup>).
Konarev, Dmitri V.; Kuzmin, Alexey V.; Nakano, Yoshiaki; Khasanov, Salavat S.; Otsuka, Akihiro; Yamochi, Hideki; Kitagawa, Hiroshi; Lyubovskaya, Rimma N.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 4661–4671; doi:10.1039/c8dt00459e

data_7045683
_publ_section_title
;
 Synthesis and properties of N-methylimidazole solvates of vanadium(ii),
 chromium(ii) and iron(ii) phthalocyanines. Strong NIR absorption in
 V<sup>II</sup>(MeIm)<sub>2</sub>(Pc<sup>2-</sup>).
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4661
_journal_page_last               4671
_journal_paper_doi               10.1039/c8dt00459e
_journal_volume                  47
_journal_year                    2018
_chemical_compound_source        no
_chemical_formula_moiety         'C32 H16 N8 V, 2(C4 H6 N2), 2(C6 H4 Cl2)'
_chemical_formula_sum            'C52 H36 Cl4 N12 V'
_chemical_formula_weight         1021.67
_chemical_melting_point          ?
_chemical_name_common            no
_chemical_name_systematic
'N-methylimidazole complex of vanadium(II) phthalocyanine o-dichlorobenzene  solvate'
_chemical_properties_physical    Air-sensitive,Oxygen-sensitive
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-04-28
_audit_creation_method           'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_audit_update_record
;
2018-01-31 deposited with the CCDC.
2018-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.538(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.7115(2)
_cell_length_b                   17.6061(2)
_cell_length_c                   9.5608(1)
_cell_measurement_reflns_used    16293
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      32.4990
_cell_measurement_theta_min      2.4450
_cell_volume                     2269.11(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4566
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            34580
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.019
_diffrn_reflns_theta_min         1.903
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_description       block
_exptl_crystal_F_000             1046
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: o-dichlorobenzene/hexane'
_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.169
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         7927
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0336
_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^)+(0.0398P)^2^+1.0367P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0900
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6844
_reflns_number_total             7927
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00459e2.cif
_cod_data_source_block           VMeIm2PcC6H4Cl2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7045682--7045685.cif.
;
_cod_database_code               7045683
_shelx_shelxl_version_number     2014/7
_cell_oxdiff_length_a            13.7108(4)
_cell_oxdiff_length_b            17.6110(5)
_cell_oxdiff_length_c            9.5569(2)
_cell_oxdiff_angle_alpha         89.992(2)
_cell_oxdiff_angle_beta          100.482(2)
_cell_oxdiff_angle_gamma         89.975(2)
_cell_oxdiff_volume              2269.12(11)
_cell_oxdiff_measurement_reflns_used 16291
_shelx_estimated_absorpt_t_min   0.873
_shelx_estimated_absorpt_t_max   0.919
_oxdiff_exptl_absorpt_empirical_full_min 0.944
_oxdiff_exptl_absorpt_empirical_full_max 1.057
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              87881