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_4310963
_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            'C44 H62 N2 O4 Zn2'
_chemical_formula_weight         813.7
_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                 107.64(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.046(5)
_cell_length_b                   11.003(19)
_cell_length_c                   17.460(13)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    161
_cell_measurement_theta_max      14.8
_cell_measurement_theta_min      12.4
_cell_volume                     4402(8)
_computing_cell_refinement       CAD4
_computing_data_collection       CAD4
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      161
_diffrn_measurement_device       w\scans
_diffrn_measurement_method       3
_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  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4416
_diffrn_reflns_theta_max         25.96
_diffrn_reflns_theta_min         1.78
_diffrn_standards_interval_count 3600
_diffrn_standards_number         N/A
_exptl_absorpt_coefficient_mu    1.130
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_description       box
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.087
_refine_ls_goodness_of_fit_obs   1.045
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         4020
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.945
_refine_ls_restrained_S_obs      1.045
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_obs          0.0367
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0692P)^2^+9.4308P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2176
_refine_ls_wR_factor_obs         0.1063
_reflns_number_observed          3591
_reflns_number_total             4310
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic030341o_s_3.cif
_cod_data_source_block           XRD_3_1atoluene
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0692P)^2^+9.4308P] 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^)+(0.0692P)^2^+9.4308P] 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        4402.3(83)
_cod_database_code               4310963