Three novel polyoxoanion-supported compounds: confinement of polyoxoanions in Ni-containing rigid concave surfaces with enhanced NLO properties.
Dong, Yayu; Xu, Xiao; Zhou, Guangpeng; Miao, Hao; Hu, GongHao; Xu, Yan; Dalton transactions (Cambridge, England : 2003) 44 (2015) 18347–18353; doi:10.1039/c5dt02710a

data_7036396
_publ_section_title
;
 Three novel polyoxoanion-supported compounds: confinement of
 polyoxoanions in Ni-containing rigid concave surfaces with enhanced NLO
 properties.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18347
_journal_page_last               18353
_journal_paper_doi               10.1039/c5dt02710a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C48 H66.5 Mo5 N14 Ni2 O34.25 P2'
_chemical_formula_weight         2046.71
_space_group_crystal_system      monoclinic
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_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-09-01 deposited with the CCDC.
2015-09-02 downloaded from the CCDC.
;
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_limit_l_min       -23
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_diffrn_reflns_theta_max         25.498
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_description       strip
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0530P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1119
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_reflns_number_gt                9964
_reflns_number_total             13431
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt02710a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7036396--7036398.cif.'
_cod_original_cell_volume        7255.9(10)
_cod_original_formula_sum        'C48 H66.50 Mo5 N14 Ni2 O34.25 P2'
_cod_database_code               7036396
_shelx_shelxl_version_number     2014/7
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_shelx_estimated_absorpt_t_max   0.842
_shelx_res_checksum              91340