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_7046540
_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 H44 Cl4 N8 Ni4 O8'
_chemical_formula_sum            'C28 H44 Cl4 N8 Ni4 O8'
_chemical_formula_weight         997.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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
_cell_angle_beta                 116.734(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_measurement_temperature    170(2)
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_cell_measurement_theta_min      2.47
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_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
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_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            100674
_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         28.282
_diffrn_reflns_theta_min         2.466
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.776
_exptl_absorpt_correction_T_max  0.491
_exptl_absorpt_correction_T_min  0.431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, 2008'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       block
_exptl_crystal_F_000             4096
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         12178
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0319P)^2^+11.2393P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0700
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9621
_reflns_number_total             12178
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02080a2.cif
_cod_data_source_block           Cpx1
_cod_database_code               7046540
_publcif_datablock.id            {d3eca40c-ef1e-4de5-ac1c-5124def43f88}
_shelx_estimated_absorpt_t_min   0.416
_shelx_estimated_absorpt_t_max   0.537
_shelxl_version_number           2013-2
_shelx_res_checksum              6469
_shelx_fab_checksum              53069