A new octupolar material for quadratic nonlinear optics: tris(2,2'-bipyridyl)Zn(ii) tetrakis(2-chloro-4-nitrophenolate)Zn(ii)
Evans, Cara C.; Masse, René; Nicoud, Jean-François; Bagieu-Beucher, Muriel; Journal of Materials Chemistry 10 (2000) 1419–; doi:10.1039/b000417k

data_7203963
_publ_section_title
;
 A new octupolar material for quadratic nonlinear optics:
 tris(2,2'-bipyridyl)Zn(ii) tetrakis(2-chloro-4-nitrophenolate)Zn(ii)
;
_journal_issue                   6
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1419
_journal_paper_doi               10.1039/b000417k
_journal_volume                  10
_journal_year                    2000
_chemical_formula_sum            'C12 H16 Cl2 N2 O11 Zn'
_chemical_formula_weight         500.55
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
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_cell_angle_alpha                94.1(10)
_cell_angle_beta                 115(1)
_cell_angle_gamma                91.107(3)
_cell_formula_units_Z            4
_cell_length_a                   13.1589(6)
_cell_length_b                   13.3044(9)
_cell_length_c                   11.9989(8)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     1896(16)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan for Windows (MSC, 1997)'
_computing_publication_material  'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'teXsan for Windows (MSC, 1997)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1993)
;
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Nonius Kappa-CCD'
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_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'CCD Camera'
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_diffrn_radiation_source         'X-ray fine focus'
_diffrn_radiation_type           'Ag K\a'
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_diffrn_reflns_av_R_equivalents  0.00000
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_diffrn_reflns_reduction_process 'Lp corrections applied'
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_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.855
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_meas      ?
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    noref
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_refine_ls_number_reflns         4406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.0900
_refine_ls_shift/su_mean         0.0116
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo)]'
_refine_ls_weighting_scheme      sigma
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_refine_ls_wR_factor_ref         0.0520
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_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            b000417k.txt
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_cod_original_cell_volume        1902(9)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C12 H16 Cl2 N2 O11 Zn '
_cod_database_code               7203963