Design of metal-organic NLO materials: complexes derived from pyridine-3,4-dicarboxylate
Zhou, You-Fu; Yuan, Da-Qiang; Wu, Ben-Lai; Wang, Rui-Hu; Hong, Mao-Chun; New Journal of Chemistry 28 (2004) 1590–; doi:10.1039/b401802h

data_7052511
_publ_section_title
;
 Design of metal-organic NLO materials: complexes derived from
 pyridine-3,4-dicarboxylate
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1590
_journal_paper_doi               10.1039/b401802h
_journal_volume                  28
_journal_year                    2004
_chemical_formula_sum            'C7 H9 Co N O7'
_chemical_formula_weight         278.08
_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                75.614(3)
_cell_angle_beta                 68.570(4)
_cell_angle_gamma                76.107(4)
_cell_formula_units_Z            2
_cell_length_a                   7.1111(12)
_cell_length_b                   7.8561(13)
_cell_length_c                   9.0310(16)
_cell_measurement_temperature    293(2)
_cell_volume                     448.63(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2328
_diffrn_reflns_theta_full        25.18
_diffrn_reflns_theta_max         25.18
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    1.936
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  .7033
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.059
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             282
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         1554
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1180
_refine_ls_R_factor_gt           0.0889
_refine_ls_shift/su_max          0.061
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.1475P)^2^+0.5869P] where
P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2229
_refine_ls_wR_factor_ref         0.2615
_reflns_number_gt                1132
_reflns_number_total             1554
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b401802h.txt
_cod_data_source_block           Co2New
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7052511