Strongly luminescent metal‒organic compounds: spectroscopic properties and crystal structure of substituted 1,8-naphthyridine and its zinc(II) complex
Che, Chi-Ming; Wan, Chun-Wai; Ho, Kin-Ying; Zhou, Zhong-Yun; New Journal of Chemistry 25 (2001) 63–; doi:10.1039/b005644h

data_7051025
_publ_section_title
;
 Strongly luminescent metal--organic compounds: spectroscopic
 properties and crystal structure of substituted 1,8-naphthyridine and
 its zinc(II) complex
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              63
_journal_paper_doi               10.1039/b005644h
_journal_volume                  25
_journal_year                    2001
_chemical_formula_sum            'C48 H46 N8 O4 Zn'
_chemical_formula_weight         864.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.35(2)
_cell_angle_beta                 92.65(3)
_cell_angle_gamma                92.65(3)
_cell_formula_units_Z            2
_cell_length_a                   9.612(9)
_cell_length_b                   15.884(15)
_cell_length_c                   15.884(15)
_cell_measurement_reflns_used    ccd
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      1
_cell_volume                     2332(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.734
_diffrn_measured_fraction_theta_max 0.734
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.3689
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8311
_diffrn_reflns_theta_full        28.06
_diffrn_reflns_theta_max         28.06
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_T_max  0.9773
_exptl_absorpt_correction_T_min  0.9446
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.0012(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.818
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         8311
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      0.818
_refine_ls_R_factor_all          0.3155
_refine_ls_R_factor_gt           0.0851
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2129
_refine_ls_wR_factor_ref         0.3072
_reflns_number_gt                1549
_reflns_number_total             8311
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b005644h.txt
_cod_data_source_block           p-1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7051025