Synthesis, Characterization, and Crystal Structures of Three New Divalent Metal Carboxylate-Sulfonates with a Layered and One-Dimensional Structure
Zhong-Ming Sun; Jiang-Gao Mao; Yan-Qiong Sun; Hui-Yi Zeng; Abraham Clearfield; Inorganic Chemistry 43 (2004) 336–341; doi:10.1021/ic0343307

data_4310277
_publ_section_title
;
 Synthesis, Characterization, and Crystal Structures of Three New Divalent
 Metal Carboxylate-Sulfonates with a Layered and One-Dimensional Structure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              336
_journal_page_last               341
_journal_paper_doi               10.1021/ic0343307
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C18 H18 N2 O10 S Zn'
_chemical_formula_weight         519.77
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                96.608(2)
_cell_angle_beta                 94.816(2)
_cell_angle_gamma                117.269(2)
_cell_formula_units_Z            2
_cell_length_a                   8.7273(3)
_cell_length_b                   9.5184(4)
_cell_length_c                   13.7818(6)
_cell_measurement_temperature    293(2)
_cell_volume                     998.68(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Siemens Smart CCD'
_diffrn_measurement_method       'narrow frame method'
_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  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0721
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5144
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         2.44
_diffrn_standards_decay_%        <1.0%
_exptl_absorpt_coefficient_mu    1.397
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       0.034(4)
_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   0.977
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3473
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0701
_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^)+(0.0978P)^2^+7.3607P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1695
_refine_ls_wR_factor_ref         0.1997
_reflns_number_gt                2618
_reflns_number_total             3473
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0343307si20030516_112750.cif
_cod_data_source_block           1
_cod_original_cell_volume        998.67(7)
_cod_database_code               4310277