; Chemistry of Materials  (2003) –; doi:10.1021/cm020987z

data_4000303
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm020987z
_journal_year                    2003
_chemical_formula_moiety         '[Zn2(4,4'-biPy)(DBM)4]*(tert-Butylbenzene)'
_chemical_formula_sum            'C80 H66 N2 O8 Zn2'
_chemical_formula_weight         1314.09
_chemical_name_common            Tetrakis(Dibenzoylmethanato)-(mu!2$-4,4'-bipyr
_chemical_name_systematic
;
 Tetrakis(1,3-Diphenyl-1,3-propanediono)-(mu!2$-4,4'-bipyridyl)-di-zinc(II), cla
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                88.45(1)
_cell_angle_beta                 82.59(1)
_cell_angle_gamma                68.14(1)
_cell_formula_units_Z            1
_cell_length_a                   10.737(2)
_cell_length_b                   12.277(2)
_cell_length_c                   13.456(2)
_cell_measurement_reflns_used    'all data'
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      1.5
_cell_volume                     1632.0(5)
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'Smart CCD'
_diffrn_measurement_method       ?
_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  0.0144
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19535
_diffrn_reflns_theta_max         28.74
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.795
_exptl_absorpt_correction_T_max  0.8373
_exptl_absorpt_correction_T_min  0.6848
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         8371
_refine_ls_number_restraints     83
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0484P)^2^+0.4208P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0985
_reflns_number_gt                6695
_reflns_number_total             8371
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0484P)^2^+0.4208P] 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^)+(0.0484P)^2^+0.4208P] 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      P-1
_cod_database_code               4000303