Synthesis and characterization of new coordination polymers generated from oxadiazole-containing ligand and inorganic M(ii) [M = Cu(ii), Co(ii)] salts
Dong, Yu-Bin; Ma, Jian-Ping; Huang, Ru-Qi; Liang, Fang-Zhen; Smith, Mark D.; Dalton Transactions  (2003) 1472–; doi:10.1039/b210811a

data_7012418
_publ_section_title
;
 Synthesis and characterization of new coordination polymers generated
 from oxadiazole-containing ligand and inorganic M(ii) [M = Cu(ii),
 Co(ii)] salts
;
_journal_issue                   8
_journal_name_full               'Dalton Transactions'
_journal_page_first              1472
_journal_paper_doi               10.1039/b210811a
_journal_year                    2003
_chemical_formula_moiety
; 
[Co (C12H8N4O) (CH3OH)2 (SO4)] CH3OH 3.5(H2O) 
;
_chemical_formula_sum            'C15 H27 Co N4 O11.5 S'
_chemical_formula_weight         538.40
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 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                 91.791(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.1596(18)
_cell_length_b                   12.5832(9)
_cell_length_c                   14.9739(11)
_cell_measurement_reflns_used    3454
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      26.382
_cell_measurement_theta_min      2.678
_cell_volume                     4549.9(6)
_computing_cell_refinement       'SAINT+ NT V6.02a (Bruker, 1998)'
_computing_data_collection       'SMART NT V5.624 (Bruker, 2000)'
_computing_data_reduction        'SAINT+ NT V6.02a'
_computing_molecular_graphics    'SHELXTL V5.1 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL V5.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       '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  0.0605
_diffrn_reflns_av_sigmaI/netI    0.0956
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12243
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.911
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.966
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4657
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0202P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.0968
_reflns_number_gt                2635
_reflns_number_total             4657
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b210811a.txt
_cod_data_source_block           compound_2
_cod_original_sg_symbol_H-M      I2/a
_cod_original_formula_sum        'C15 H27 Co N4 O11.50 S'
_cod_database_code               7012418