Influence of the presence of divalent first-row transition metal ions on the structure of sodium(<small>I</small>) salts of 1,2,3,4-benzenetetracarboxylic acid (H<small><sub>4</sub></small>bta)
Oscar Fabelo; Laura Cañadillas-Delgado; Jorge Pasán; Catalina Ruiz-Pérez; Miguel Julve; CrystEngComm 8 (2006) 338–; doi:10.1039/b516806f

data_7203232
_publ_section_title
;
 Influence of the presence of divalent first-row transition metal ions
 on the structure of sodium(<small>I</small>) salts of
 1,2,3,4-benzenetetracarboxylic acid (H<small><sub>4</sub></small>bta)
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              338
_journal_paper_doi               10.1039/b516806f
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C20 H28 Na2 Ni O26'
_chemical_formula_weight         789.11
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.366(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.2862(4)
_cell_length_b                   20.1165(7)
_cell_length_c                   10.4032(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1483.52(12)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    DIAMOND
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5114
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         5.33
_exptl_absorpt_coefficient_mu    0.795
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            0.21
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             812
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         1728
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0511P)^2^+0.1379P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0851
_reflns_number_gt                1493
_reflns_number_total             1728
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b516806f.txt
_cod_data_source_block           COMPOUND3
_cod_original_cell_volume        1483.52(11)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7203232