NLO-active zinc(ii) and cadmium(ii) coordination networks with 8-fold diamondoid structures
Lin, Wenbin; Ma, Ling; Evans, Owen R.; Chemical Communications  (2000) 2263–; doi:10.1039/b007335k

data_7115130
_publ_section_title
;
 NLO-active zinc(ii) and cadmium(ii) coordination networks with 8-fold
 diamondoid structures
;
_journal_issue                   22
_journal_name_full               'Chemical Communications'
_journal_page_first              2263
_journal_paper_doi               10.1039/b007335k
_journal_year                    2000
_chemical_formula_sum            'C28 H20 N2 O4 Zn'
_chemical_formula_weight         513.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.207(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.522(3)
_cell_length_b                   8.8667(11)
_cell_length_c                   13.0464(16)
_cell_measurement_temperature    173(2)
_cell_volume                     2479.4(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_av_sigmaI/netI    0.1223
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8191
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    1.027
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1056
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5453
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.1105
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0863P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1422
_refine_ls_wR_factor_ref         0.1615
_reflns_number_gt                3671
_reflns_number_total             5453
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b007335k.txt
_cod_data_source_block           compound2
_cod_original_cell_volume        2479.4(5)
_cod_database_code               7115130