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_7046543
_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         'C28 H36 Br8 N4 Ni4 O8 [+ solvent]'
_chemical_formula_sum            'C28 H36 Br8 N4 Ni4 O8'
_chemical_formula_weight         1430.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_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   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-02-27 deposited with the CCDC.
2018-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.966(6)
_cell_angle_gamma                90
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_cell_length_c                   24.119(5)
_cell_measurement_reflns_used    9444
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.88
_cell_volume                     5104(2)
_computing_cell_refinement       'Bruker D8 Quest'
_computing_data_collection       'Bruker D8 Quest'
_computing_data_reduction        'Bruker D8 Quest'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.974
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_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.1396
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_diffrn_reflns_Laue_measured_fraction_full 0.974
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_diffrn_reflns_number            8795
_diffrn_reflns_point_group_measured_fraction_full 0.974
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_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.156
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
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_exptl_absorpt_coefficient_mu    7.754
_exptl_absorpt_correction_T_max  0.394
_exptl_absorpt_correction_T_min  0.231
_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
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_description       block
_exptl_crystal_F_000             2752
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_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_refine_diff_density_max         2.593
_refine_diff_density_min         -2.008
_refine_diff_density_rms         0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         8795
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1357
_refine_ls_R_factor_gt           0.1003
_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^)+(0.0663P)^2^+228.0245P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2211
_refine_ls_wR_factor_ref         0.2347
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6536
_reflns_number_total             8795
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02080a2.cif
_cod_data_source_block           CPX5
_cod_original_cell_volume        5104.8(19)
_cod_database_code               7046543
_publcif_datablock.id            {d0c52ae0-0485-4e86-9fe6-bfb4204fe055}
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.306
_shelx_estimated_absorpt_t_max   0.456
_shelx_res_checksum              36755
_shelx_fab_checksum              51486