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_7203961
_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            'C54 H36 Cl4 N10 O12 Zn2'
_chemical_formula_weight         644.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 123.51(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.776(5)
_cell_length_b                   18.613(9)
_cell_length_c                   10.124(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     2793(2)
_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       CAD4
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.05302
_diffrn_orient_matrix_UB_12      0.03314
_diffrn_orient_matrix_UB_13      -0.05597
_diffrn_orient_matrix_UB_21      0.03323
_diffrn_orient_matrix_UB_22      0.03596
_diffrn_orient_matrix_UB_23      0.08715
_diffrn_orient_matrix_UB_31      0.02524
_diffrn_orient_matrix_UB_32      0.02226
_diffrn_orient_matrix_UB_33      -0.05749
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_av_R_equivalents  0.11123
_diffrn_reflns_av_sigmaI/netI    0.103
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_diffrn_reflns_limit_h_min       -24
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_diffrn_reflns_limit_k_min       -26
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_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_reduction_process 'Lp corrections applied'
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_diffrn_reflns_theta_min         3.26
_diffrn_standards_decay_%        0.20
_diffrn_standards_interval_count 0
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.121
_exptl_absorpt_correction_T_max  1.000
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_exptl_absorpt_correction_type
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            NONE
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.436
_refine_ls_goodness_of_fit_ref   1.440
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     370
_refine_ls_number_reflns         7138
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00040|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0390
_refine_ls_wR_factor_ref         0.0390
_reflns_number_gt                7138
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_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            b000417k.txt
_cod_data_source_block           1
_cod_original_cell_volume        2792.8(19)
_cod_original_sg_symbol_H-M      'C 2        '
_cod_original_formula_sum        'C54 H36 Cl4 N10 O12 Zn2 '
_cod_database_code               7203961