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_4310961
_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            'C30 H46 N2 O4 Zn2'
_chemical_formula_weight         629.5
_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                 136.67(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.424(22)
_cell_length_b                   10.473(5)
_cell_length_c                   18.653(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    191
_cell_measurement_theta_max      16
_cell_measurement_theta_min      12
_cell_volume                     3274(5)
_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      293(2)
_diffrn_measurement_method       '\w scans'
_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  0.0152
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -22
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_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count N/A
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.498
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_description       box
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.090
_refine_ls_goodness_of_fit_obs   1.112
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3087
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_restrained_S_obs      1.112
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_obs          0.0238
_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^)+(0.0345P)^2^+1.8037P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0654
_refine_ls_wR_factor_obs         0.0606
_reflns_number_observed          2797
_reflns_number_total             3220
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic030341o_s_1.cif
_cod_data_source_block           XRD_1_1amodI
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0345P)^2^+1.8037P] 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^)+(0.0345P)^2^+1.8037P] 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        3274.1(39)
_cod_database_code               4310961