Defect-Induced Acceleration of a Solid-State Chemical Reaction in Zinc Alkoxide Single Crystals
Eva Schön; Dietmar A. Plattner; Peter Chen; Inorganic Chemistry 43 (2004) 3164–3169; doi:10.1021/ic030341o

data_4310966
_publ_section_title
;
 Defect-Induced Acceleration of a Solid-State Chemical Reaction in Zinc
 Alkoxide Single Crystals
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3164
_journal_page_last               3169
_journal_paper_doi               10.1021/ic030341o
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C17.5 H24 N2 O4 Zn'
_chemical_formula_weight         391.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 92.55(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.316(5)
_cell_length_b                   15.465(6)
_cell_length_c                   19.749(8)
_cell_measurement_temperature    293(2)
_cell_volume                     3758(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            3707
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    1.330
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_F_000             1640
_refine_diff_density_max         1.184
_refine_diff_density_min         -1.117
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.123
_refine_ls_goodness_of_fit_obs   1.057
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3346
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.728
_refine_ls_restrained_S_obs      1.057
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_obs          0.0437
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1050P)^2^+1.1078P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2301
_refine_ls_wR_factor_obs         0.1271
_reflns_number_observed          2938
_reflns_number_total             3583
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic030341o_s_6.cif
_cod_data_source_block           XRD_6_1etoluene
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1050P)^2^+1.1078P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1050P)^2^+1.1078P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3757.8(26)
_cod_original_formula_sum        'C17.50 H24 N2 O4 Zn'
_cod_database_code               4310966