Thermodynamic and kinetic factors in the hydrothermal synthesis of hybrid frameworks: zinc 4-cyclohexene-1,2-dicarboxylates
Lee, Clare; Mellot-Draznieks, Caroline; Slater, Ben; Wu, G.; Harrison, William T. A.; Rao, C. N. R.; Cheetham, Anthony K.; Chemical Communications (Cambridge, United Kingdom)  (2006) 2687–2689; doi:10.1039/b603512d

data_7101235
_publ_section_title
;
 Thermodynamic and kinetic factors in the hydrothermal synthesis of hybrid
 frameworks: zinc 4-cyclohexene-1,2-dicarboxylates
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   25
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2687
_journal_page_last               2689
_journal_paper_doi               10.1039/b603512d
_journal_year                    2006
_chemical_formula_moiety         'C8 H8 O4 Zn, 2(H2 O)'
_chemical_formula_sum            'C8 H12 O6 Zn'
_chemical_formula_weight         269.55
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   'difmap (O-H) and geom (C-H)'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.9436(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7790(2)
_cell_length_b                   12.0260(4)
_cell_length_c                   8.5260(3)
_cell_measurement_reflns_used    2277
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     973.13(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f'
_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  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10666
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         3.39
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.530
_exptl_absorpt_correction_T_max  0.804
_exptl_absorpt_correction_T_min  0.463
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.0084(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   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         2228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0225
_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^)+(0.0152P)^2^+0.8939P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0498
_refine_ls_wR_factor_ref         0.0516
_reflns_number_gt                2035
_reflns_number_total             2228
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b603512d.txt
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7101235