Organic‒inorganic hybrid Three-Dimensional Metal Sulfite- Oxalate with honeycomb-like structures
Behera, Jogendra Nath; Tiwari, Ranjay K.; Dalton Trans.  (2017) –; doi:10.1039/C7DT00477J

data_7042615
_publ_section_title
;
 Organic--inorganic hybrid Three-Dimensional Metal Sulfite- Oxalate with
 honeycomb-like structures
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT00477J
_journal_year                    2017
_chemical_formula_moiety         'C2 H6 Eu Na O10 S'
_chemical_formula_sum            'C2 H6 Eu Na O10 S'
_chemical_formula_weight         397.08
_chemical_name_systematic        'europium sulfite complex'
_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
_audit_update_record
;
2015-10-17 deposited with the CCDC.
2017-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                89.165(3)
_cell_angle_beta                 72.524(2)
_cell_angle_gamma                69.150(2)
_cell_formula_units_Z            2
_cell_length_a                   6.2787(3)
_cell_length_b                   8.4948(4)
_cell_length_c                   9.4543(4)
_cell_measurement_reflns_used    2689
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      3.6
_cell_volume                     447.07(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7972
_diffrn_reflns_theta_full        30.52
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         3.62
_exptl_absorpt_coefficient_mu    7.337
_exptl_absorpt_correction_T_max  0.270
_exptl_absorpt_correction_T_min  0.165
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.950
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             376
_exptl_crystal_recrystallization_method hydrothermal
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.310
_refine_diff_density_min         -1.293
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       0.0114(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2689
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0170
_refine_ls_R_factor_gt           0.0162
_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^)+(0.0167P)^2^+0.4154P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0371
_refine_ls_wR_factor_ref         0.0375
_reflns_number_gt                2625
_reflns_number_total             2689
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt00477j2.cif
_cod_data_source_block           trip
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7042615