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_7051291
_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            'C58 H67 Cl Li4 N4 O10 Zn'
_chemical_formula_weight         1108.74
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 96.92(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.818(2)
_cell_length_b                   23.435(5)
_cell_length_c                   21.975(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299(1)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7
_cell_volume                     6042(2)
_computing_cell_refinement       'Kuma KM4 software 1996'
_computing_data_collection       'Kuma KM4 software 1996'
_computing_data_reduction        'Kuma KM4 software 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 0.498
_diffrn_measured_fraction_theta_max 0.498
_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  0.0153
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            6898
_diffrn_reflns_theta_full        26.89
_diffrn_reflns_theta_max         26.89
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        2.4
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.507
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     717
_refine_ls_number_reflns         6646
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.589
_refine_ls_shift/su_mean         0.033
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0645P)^2^+2.8493P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1170
_reflns_number_gt                5003
_reflns_number_total             6646
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b001832p.txt
_cod_data_source_block           COMPOUND_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0645P)^2^+2.8493P] 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^)+(0.0645P)^2^+2.8493P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7051291