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_4344148
_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            'C44 H8 F20 N4 Ni'
_chemical_formula_weight         1031.25
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           122
_space_group_name_Hall           'I -4 2bw'
_space_group_name_H-M_alt        'I -4 2 d'
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.4077(6)
_cell_length_b                   15.4077(6)
_cell_length_c                   15.3877(7)
_cell_measurement_reflns_used    17088
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      1.87
_cell_volume                     3653.0(3)
_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      200(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.993
_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  0.0280
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_laue_measured_fraction_full 0.991
_diffrn_reflns_laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17088
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.417
_diffrn_reflns_theta_min         1.870
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_description       block
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details
;
 Flack x determined using 870 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.004(4)
_refine_ls_extinction_coef       0.0012(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2076
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0278
_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^)+(0.0341P)^2^+3.2100P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0698
_reflns_Friedel_coverage         0.801
_reflns_friedel_fraction_full    0.993
_reflns_friedel_fraction_max     0.994
_reflns_number_gt                2007
_reflns_number_total             2076
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b01756_si_002.cif
_cod_data_source_block           herges99_(1)
_cod_depositor_comments
'Adding full bibliography for 4344148--4344152.cif.'
_cod_database_code               4344148
_shelxl_version_number           2014-3
_shelx_res_checksum              8362
_shelx_hkl_checksum              65047