Coordination-Induced Spin-State Switching with Nickel Chlorin and Nickel Isobacteriochlorin.
Dommaschk, Marcel; Thoms, Vanessa; Schütt, Christian; Näther, Christian; Puttreddy, Rakesh; Rissanen, Kari; Herges, Rainer; Inorganic chemistry 54 (2015) 9390–9392; doi:10.1021/acs.inorgchem.5b01756

data_4344150
_publ_section_title
;
 Coordination-Induced Spin-State Switching with Nickel Chlorin and Nickel
 Isobacteriochlorin.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9390
_journal_page_last               9392
_journal_paper_doi               10.1021/acs.inorgchem.5b01756
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C47 H15 F20 N5 Ni'
_chemical_formula_weight         1088.35
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
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_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
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_cell_angle_beta                 108.180(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   13.1247(4)
_cell_length_c                   27.8511(13)
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_cell_measurement_temperature    170(2)
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_cell_volume                     5254.7(4)
_computing_cell_refinement       'X-Area (STOE & CIE, 2008'
_computing_data_collection       'X-Area (STOE & CIE, 2008'
_computing_data_reduction        'X-Area (STOE & CIE, 2008'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'IPDS-2 (STOE & CIE)'
_diffrn_measurement_method       'Omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1291
_diffrn_reflns_av_unetI/netI     0.0902
_diffrn_reflns_laue_measured_fraction_full 0.951
_diffrn_reflns_laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
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_diffrn_reflns_theta_max         24.837
_diffrn_reflns_theta_min         1.417
_exptl_absorpt_coefficient_mu    0.476
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         1.373
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         9037
_refine_ls_number_restraints     128
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1295
_refine_ls_R_factor_gt           0.0959
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1662P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2516
_refine_ls_wR_factor_ref         0.2742
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5837
_reflns_number_total             9037
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b01756_si_002.cif
_cod_data_source_block           herges97_(2)
_cod_depositor_comments
'Adding full bibliography for 4344148--4344152.cif.'
_cod_database_code               4344150
_shelxl_version_number           2014-3
_shelx_res_checksum              56408
_shelx_hkl_checksum              93665