Synthesis, characterization and observation of structural diversities in a series of transition metal based furan dicarboxylic acid systems
Sen, Rupam; Mal, Dasarath; Brandão, Paula; Rogez, Guillaume; Lin, Zhi; CrystEngComm 15 (2013) 2113–; doi:10.1039/c3ce26306a

data_7209251
_publ_section_title
;
 Synthesis, characterization and observation of structural diversities in
 a series of transition metal based furan dicarboxylic acid systems
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2113
_journal_paper_doi               10.1039/c3ce26306a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C18 H12 Co N2 O5'
_chemical_formula_weight         395.23
_chemical_name_systematic
;
?
;
_space_group_IT_number           56
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.5123(17)
_cell_length_b                   13.6834(15)
_cell_length_c                   15.2911(14)
_cell_measurement_temperature    150(2)
_cell_volume                     3664.2(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19261
_diffrn_reflns_theta_full        29.12
_diffrn_reflns_theta_max         29.12
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_T_max  0.9716
_exptl_absorpt_correction_T_min  0.6985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.250
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4911
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0645
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1137P)^2^+4.5667P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2052
_refine_ls_wR_factor_ref         0.2272
_reflns_number_gt                3427
_reflns_number_total             4911
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce26306a.txt
_cod_data_source_block           rz96_no_w
_cod_original_sg_symbol_H-M      pccn
_cod_database_code               7209251