Evaluating the component contribution to the nonlinear optical performances using stable [Ni4O4] cuboidal clusters as models
Hao, Zhi-Min; Chao, Meng-Yao; Liu, Yan; Song, Ying-Lin; Yang, Junyi; Ding, lifeng; Zhang, Wen-Hua; Lang, Jian-Ping; Dalton Transactions  (2018) –; doi:10.1039/C8DT02080A

data_7046542
_publ_section_title
;
 Evaluating the component contribution to the nonlinear optical
 performances using stable [Ni4O4] cuboidal clusters as models
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C8DT02080A
_journal_year                    2018
_chemical_formula_moiety         'C32 H44 Br4 Cl4 N4 Ni4 O8'
_chemical_formula_sum            'C32 H44 Br4 Cl4 N4 Ni4 O8'
_chemical_formula_weight         1308.99
_space_group_crystal_system      tetragonal
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_space_group_name_Hall           '-I 4bd 2c'
_space_group_name_H-M_alt        'I 41/a c d'
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-02-27 deposited with the CCDC.
2018-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_c                   32.661(9)
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_computing_cell_refinement       'Bruker D8 Quest'
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_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      277(2)
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_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'phi and omega scans'
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_diffrn_reflns_av_R_equivalents  0.1505
_diffrn_reflns_av_unetI/netI     0.0286
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_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            201966
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.298
_diffrn_reflns_theta_min         2.410
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
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_exptl_absorpt_correction_T_max  0.728
_exptl_absorpt_correction_T_min  0.292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Sheldrick, G.M. SADABS (Program for Scaling and Correction of Area Detector
 Data), version 2008/1; University of G\"ottingen: G\"ottingen, Germany, 2008.
;
_exptl_crystal_colour            green
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_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         2907
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0808
_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^)+(0.2039P)^2^+79.0662P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2849
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                2489
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_original_cell_volume        9327(4)
_cod_database_code               7046542
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_shelx_estimated_absorpt_t_max   0.742
_shelxl_version_number           2013-2
_shelx_res_checksum              60105