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_7209255
_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 N2 Ni O5'
_chemical_formula_weight         395.01
_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                   17.1691(4)
_cell_length_b                   13.5523(4)
_cell_length_c                   15.4503(5)
_cell_measurement_temperature    296(2)
_cell_volume                     3594.99(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17127
_diffrn_reflns_theta_full        27.11
_diffrn_reflns_theta_max         27.11
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    1.110
_exptl_absorpt_correction_T_max  0.9570
_exptl_absorpt_correction_T_min  0.6069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.451
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3966
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1183P)^2^+8.2227P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2131
_refine_ls_wR_factor_ref         0.2263
_reflns_number_gt                3153
_reflns_number_total             3966
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7209252
_cod_data_source_file            c3ce26306a.txt
_cod_data_source_block           rz97_no_w
_cod_original_sg_symbol_H-M      pccn
_cod_database_code               7209255