Chemo- and stereospecific solid-state dimerization of lithium trans-2-butenoate and lithium trans-2-butenoate formamide solvate
Shang, Wen; Hickey, Magali B.; Enkelmann, Volker; Snider, Barry B.; Foxman, Bruce M.; CrystEngComm 13 (2011) 4339–; doi:10.1039/c0ce00810a

data_7206368
_publ_section_title
;
 Chemo- and stereospecific solid-state dimerization of lithium
 trans-2-butenoate and lithium trans-2-butenoate formamide solvate
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              4339
_journal_paper_doi               10.1039/c0ce00810a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C4 H5 Li1 O2'
_chemical_formula_sum            'C4 H5 Li O2'
_chemical_formula_weight         92.02
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             10-09-16
_audit_creation_method           CRYSTALS_ver_14.11
_cell_angle_alpha                90
_cell_angle_beta                 96.37(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.7502(11)
_cell_length_b                   5.059(2)
_cell_length_c                   21.53(2)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    294
_cell_measurement_theta_max      45
_cell_measurement_theta_min      17
_cell_volume                     947.2(10)
_computing_cell_refinement       'CAD4 EXPRESS, (Straver, 1992)'
_computing_data_collection       'CAD4 EXPRESS, (Straver, 1992)'
_computing_data_reduction        'RC93 (Watkin et al., 1994)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      294
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.110
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            1083
_diffrn_reflns_theta_full        77.913
_diffrn_reflns_theta_max         77.913
_diffrn_reflns_theta_min         8.286
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_time  7200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.486
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.054
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         644
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.0001655
_refine_ls_shift/su_mean         0.0000181
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
4.29 1.16 3.27
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1190
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0680
_reflns_limit_h_max              10
_reflns_limit_h_min              0
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              -26
_reflns_number_gt                644
_reflns_number_total             1011
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0552
_oxford_refine_ls_scale          1.689(10)
_oxford_reflns_number_all        1011
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_oxford_structure_analysis_title LICROT
_cod_data_source_file            c0ce00810a.txt
_cod_data_source_block           compound_11
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        947.2(11)
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_original_formula_sum        'C4 H5 Li1 O2'
_cod_database_code               7206368
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S
RIDE C ( 2,X'S) H ( 21,X'S)
RIDE C ( 3,X'S) H ( 31,X'S)
RIDE C ( 4,X'S) H ( 41,X'S) H ( 42,X'S) H ( 43,X'S)
END
;
_iucr_refine_instruction_details_restraints
;
NO
REM HREST START (DO NOT REMOVE THIS LINE)
REM HREST END (DO NOT REMOVE THIS LINE)
END
;