Second harmonic generation on chiral cyanido-bridged Fe<sup>II</sup>-Nb<sup>IV</sup> spin-crossover complexes.
Kawabata, Shintaro; Nakabayashi, Koji; Imoto, Kenta; Klimke, Stephen; Renz, Franz; Ohkoshi, Shin-Ichi; Dalton transactions (Cambridge, England : 2003) 50 (2021) 8524–8532; doi:10.1039/d1dt01324f

data_7707495
_publ_section_title
;
 Second harmonic generation on chiral cyanido-bridged
 Fe<sup>II</sup>-Nb<sup>IV</sup> spin-crossover complexes.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8524
_journal_page_last               8532
_journal_paper_doi               10.1039/d1dt01324f
_journal_volume                  50
_journal_year                    2021
_chemical_formula_structural     'C64 H38 Fe2 Mo N16 O12'
_chemical_formula_sum            'C64 H38 Fe2 Mo N16 O12'
_chemical_formula_weight         1389.38
_chemical_name_common            R-FeNb
_space_group_crystal_system      cubic
_space_group_IT_number           199
_space_group_name_Hall           'I 2b 2c 3'
_space_group_name_H-M_alt        'I 21 3'
_audit_creation_date             2021-04-21
_audit_creation_method           'PDXL Version 2.8.4.0 (Rigaku, 2017)'
_audit_update_record
;
2021-04-22 deposited with the CCDC.	2021-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   35.753(3)
_cell_length_b                   35.753(3)
_cell_length_c                   35.753(3)
_cell_measurement_temperature    298
_cell_volume                     45702(7)
_computing_cell_refinement       'PDXL Version 2.8.4.0 (Rigaku, 2017)'
_computing_data_collection       'ENTER THE DATA COLLECTION PROGRAM NAME'
_computing_publication_material  'PDXL Version 2.8.4.0 (Rigaku, 2017)'
_computing_structure_refinement  'PDXL Version 2.8.4.0 (Rigaku, 2017)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'ENTER THE MEASUREMENT DEVICE NAME'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.541861
_exptl_crystal_density_diffrn    1.21
_exptl_crystal_F_000             16440.00
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  colourless
_pd_meas_2theta_range_inc        0.0200
_pd_meas_2theta_range_max        70.0000
_pd_meas_2theta_range_min        5.0000
_pd_meas_number_of_points        3251
_pd_proc_ls_prof_R_factor        0.0135
_pd_proc_ls_prof_wR_expected     0.0073
_pd_proc_ls_prof_wR_factor       0.0196
_refine_ls_goodness_of_fit_all   2.6767
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     67
_refine_ls_number_restraints     486
_refine_ls_shift/su_max          0.0700
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      sigma
_reflns_d_resolution_high        1.3437
_reflns_d_resolution_low         14.5961
_reflns_limit_h_max              26
_reflns_limit_h_min              0
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_total             1785
_cod_data_source_file            d1dt01324f2.cif
_cod_data_source_block           R-FeNb
_cod_depositor_comments
'Adding full bibliography for 7707495--7707497.cif.'
_cod_database_code               7707495
_rigaku_reference_intensity_ratio 3.94