Syntheses and crystal structure of [Li4Zn(μ3,η2-ddbfo)2(μ,η2-ddbfo)3Cl(CH3CN)2]·2CH3CN, [Na4(μ,η2-ddbfo)4(CH3CN)4] and [Zn2(μ,η1-ddbfo)2Cl2(py)2] aggregates
Sobota, Piotr; Klimowicz, Maria; Utko, Józef; Jerzykiewicz, Lucjan B.; New Journal of Chemistry 24 (2000) 523–; doi:10.1039/b001832p

data_7051293
_publ_section_title
;
 Syntheses and crystal structure of
 [Li4Zn(\m3,\h2-ddbfo)2(\m,\h2-ddbfo)3Cl(CH3CN)2]&#x00B7;2CH3CN,
 [Na4(\m,\h2-ddbfo)4(CH3CN)4] and [Zn2(\m,\h1-ddbfo)2Cl2(py)2]
 aggregates
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_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              523
_journal_paper_doi               10.1039/b001832p
_journal_volume                  24
_journal_year                    2000
_chemical_formula_sum            'C15 H16 Cl N O2 Zn'
_chemical_formula_weight         343.11
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.99(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.855(4)
_cell_length_b                   8.836(5)
_cell_length_c                   18.068(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299(1)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      7
_cell_volume                     1549.5(12)
_computing_cell_refinement       'Kuma KM4 (Kuma, 1996)'
_computing_data_collection       'Kuma KM4 (Kuma, 1996)'
_computing_data_reduction        'Kuma KM4 (Kuma, 1996)'
_computing_molecular_graphics    'OrtepII, 1976'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      299(1)
_diffrn_measured_fraction_theta_full 0.813
_diffrn_measured_fraction_theta_max 0.813
_diffrn_measurement_device       'Kuma KM4 automatic diffractometer'
_diffrn_measurement_method       'profile data from omega-2theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0111
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            2650
_diffrn_reflns_theta_full        25.51
_diffrn_reflns_theta_max         25.51
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        2.1
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.757
_exptl_absorpt_correction_T_max  1.358
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_type   'Absorb procedure'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2505
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0261
_refine_ls_shift/su_max          0.206
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0471P)^2^+0.4011P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0809
_reflns_number_gt                1928
_reflns_number_total             2505
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b001832p.txt
_cod_data_source_block           COMPOUND_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0471P)^2^+0.4011P] 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^)+(0.0471P)^2^+0.4011P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7051293