Co(II) Coordination Polymers: Positional Isomeric Effect, Structural and Magnetic Diversification
Huang, Fu-Ping; Tian, Jin-Lei; Gu, Wen; Liu, Xin; Yan, Shi-Ping; Liao, Dai-Zheng; Cheng, Peng; Crystal Growth & Design 10 (2010) 1145–; doi:10.1021/cg901014r

data_4502341
_publ_section_title
;
 Co(II) Coordination Polymers: Positional Isomeric Effect, Structural and
 Magnetic Diversification
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1145
_journal_paper_doi               10.1021/cg901014r
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C20 H15 Co N5 O5'
_chemical_formula_weight         464.30
_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                66.93(3)
_cell_angle_beta                 80.25(3)
_cell_angle_gamma                68.36(3)
_cell_formula_units_Z            2
_cell_length_a                   8.0530(16)
_cell_length_b                   10.533(2)
_cell_length_c                   13.076(3)
_cell_measurement_temperature    293(2)
_cell_volume                     948.1(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9426
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    0.951
_exptl_absorpt_correction_T_max  0.804
_exptl_absorpt_correction_T_min  0.604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4271
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0442
_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^)+(0.0404P)^2^+0.3217P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0975
_reflns_number_gt                3558
_reflns_number_total             4271
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg901014r_si_001.cif
_cod_data_source_block           aa
_cod_original_cell_volume        948.1(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4502341