Design, synthesis, and evaluation of nickel dipyridylmethane complexes for Coordination-Induced Spin State Switching (CISSS).
Klaß, Michaela; Krahmer, Jan; Näther, Christian; Tuczek, Felix; Dalton transactions (Cambridge, England : 2003) 47 (2018) 1261–1275; doi:10.1039/c7dt03952b

data_7045157
_publ_section_title
;
 Design, synthesis, and evaluation of nickel dipyridylmethane complexes
 for Coordination-Induced Spin State Switching (CISSS).
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1261
_journal_page_last               1275
_journal_paper_doi               10.1039/c7dt03952b
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C32.5 H29.5 N5.5 Ni O5'
_chemical_formula_weight         635.82
_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
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-08-30 deposited with the CCDC.
2017-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.183(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4677(2)
_cell_length_b                   16.1148(4)
_cell_length_c                   15.6428(4)
_cell_measurement_reflns_used    35572
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.899
_cell_measurement_theta_min      1.814
_cell_volume                     2890.77(11)
_computing_cell_refinement       'X-Area (STOE, 2008)'
_computing_data_collection       'X-Area (STOE, 2008)'
_computing_data_reduction        'X-Area (STOE, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       'Omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35572
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.899
_diffrn_reflns_theta_min         1.814
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_T_max  0.9375
_exptl_absorpt_correction_T_min  0.8554
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Red and X-Shape (STOE)'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_description       block
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         6890
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0356
_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^)+(0.0395P)^2^+1.5578P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0861
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6048
_reflns_number_total             6890
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03952b2.cif
_cod_data_source_block           felix127
_cod_depositor_comments
'Adding full bibliography for 7045155--7045157.cif.'
_cod_original_formula_sum        'C32.50 H29.50 N5.50 Ni O5'
_cod_database_code               7045157
_shelxl_version_number           2014-3
_shelx_res_checksum              47417