Hydrothermal Synthesis and Characterization of 2D M(II)-Quinate (M = Co,Zn) Metal-Organic Lattice Assemblies: Solid-State Solution Structure Correlation in M(II)-Hydroxycarboxylate Systems
M. Menelaou; A. Konstantopai; N. Lalioti; C. P. Raptopoulou; V. Psycharis; A. Terzis; C. Mateescu; K. Tsarhopoulos; P. Rigas; A. Salifoglou; Inorganic Chemistry 49 (2010) 11449–11462; doi:10.1021/ic1013945

data_4317295
_publ_section_title
;
 Hydrothermal Synthesis and Characterization of 2D M(II)-Quinate (M =
 Co,Zn) Metal-Organic Lattice Assemblies: Solid-State Solution Structure
 Correlation in M(II)-Hydroxycarboxylate Systems
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11449
_journal_page_last               11462
_journal_paper_doi               10.1021/ic1013945
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C28 H46 Co2 O25'
_chemical_formula_weight         900.51
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 93.02(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.768(3)
_cell_length_b                   21.660(10)
_cell_length_c                   13.150(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      11.0
_cell_measurement_theta_min      5.5
_cell_volume                     1640.6(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'crystal Logic Dual Goniometer'
_diffrn_measurement_method       '\q/2\q 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  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6016
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.119
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parall
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.001(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         5769
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0276P)^2^+0.3673P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0634
_reflns_number_gt                5735
_reflns_number_total             5769
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1013945_si_002.cif
_cod_data_source_block           salco183
_cod_database_code               4317295