Solid-state polymerization of bis(but-3-enoato)zinc: the generation of a stereoregular oligomer
Vela, Michael J.; Snider, Barry B.; Foxman, Bruce M.; Buchholz, Vera; Enkelmann, Volker; Chemical Communications  (2000) 2225–; doi:10.1039/b007334m

data_7111124
_publ_section_title
;
 Solid-state polymerization of bis(but-3-enoato)zinc: the generation of a
 stereoregular oligomer
;
_journal_issue                   22
_journal_name_full               'Chemical Communications'
_journal_page_first              2225
_journal_paper_doi               10.1039/b007334m
_journal_year                    2000
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C8 H10 Zn1 O4 '
_chemical_formula_sum            'C8 H10 O4 Zn'
_chemical_formula_weight         235.54
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             00-07-07
_audit_creation_method           CRYSTALS_ver_07-07-97
_cell_angle_alpha                90.
_cell_angle_beta                 101.2915(50)
_cell_angle_gamma                90.
_cell_formula_units_Z            2.00
_cell_length_a                   22.6251(18)
_cell_length_b                   4.8003(4)
_cell_length_c                   9.2901(11)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    173
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     989.44(16)
_computing_cell_refinement       'CAD4-EXPRESS (Straver, 1992)'
_computing_data_collection       'CAD4-EXPRESS (Straver, 1992)'
_computing_data_reduction
;
MolEN (Fair, C. K., 1990)
;
_computing_molecular_graphics
;
 CAMERON (Watkin, Prout & Pearce,  1996)
;
_computing_publication_material
;
CRYSTALS Issue 11 (Watkin, Prout, Carruthers, Betteridge,& Cooper, 1999)

;
_computing_structure_refinement
;
CRYSTALS Issue 11 (Watkin, Prout, Carruthers, Betteridge,& Cooper, 1999)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_max 0.000
_diffrn_measurement_device_type  '  Enraf-nonius CAD4 '
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1127
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         3.67
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_time  '7200 s'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.52
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ' none '
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_meas      1.58(3)
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             480.98
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.82
_refine_ls_abs_structure_details 'Flack, 0 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.33(6)
_refine_ls_extinction_coef       205.7(238)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_obs   1.1435
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         997
_refine_ls_R_factor_obs          0.0371
_refine_ls_shift/su_max          0.032955
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Chebychev polynomial with   3 parameters (Carruthers & Watkin, 1979)
 3.02 0.973 0.935
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0400
_reflns_limit_h_max              28
_reflns_limit_h_min              0
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              -10
_reflns_number_observed          997
_reflns_number_total             0
_reflns_observed_criterion       >1.96\s(I)
_cod_data_source_file            b007334msup1.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '173 K' was changed to '173' -
the value should be numeric and without a unit
designator.

'_diffrn_ambient_temperature' value '173 K' was changed
to '173' - the value should be numeric and without a unit
designator.

'_chemical_melting_point' value 'not measured' was
changed to '?' - the value is undefined or not
given.

'_symmetry_cell_setting' value 'Monoclinic ' changed to
'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        989.44
_cod_original_sg_symbol_H-M      'C 1 c 1 '
_cod_original_formula_sum        ' C8 H10 Zn1 O4 '
_cod_database_code               7111124