Diaquabis(2,4-dichloro-6-formylphenolato)zinc(II)–bis(μ-2,4-dichloro-6-formylphenolato)bis[aqua(2,4-dichloro-6-formylphenolato)zinc(II)] (2/1)
Watanabe, Yoshimasa; Aritake, Yoshikazu; Akitsu, Takashiro; Acta Crystallographica Section E 65 (2009) m1640–m1641; doi:10.1107/S160053680904896X

data_2224500
_publ_section_title
;Diaquabis(2,4-dichloro-6-formylphenolato)zinc(II)--bis(\m-2,4-dichloro-6-formylphenolato)bis[aqua(2,4-dichloro-6-formylphenolato)zinc(II)]
 (2/1)
;
_journal_coeditor_code           XU2645
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1640
_journal_page_last               m1641
_journal_paper_doi               10.1107/S160053680904896X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Zn (C7 H3 Cl2 O2)2 (H2 O)2]2, [Zn2 (C7 H3 Cl2 O2)4 (H2 O)2]'
_chemical_formula_moiety         '2(C14 H10 Cl4 O6 Zn), C28 H16 Cl8 O10 Zn2'
_chemical_formula_sum            'C56 H36 Cl16 O22 Zn4'
_chemical_formula_weight         1889.61
_chemical_name_systematic
;
Diaquabis(2,4-dichloro-6-formylphenolato)zinc(II)--bis(\m-2,4-dichloro-
6-formylphenolato)bis[aqua(2,4-dichloro-6-formylphenolato)zinc(II)] (2/1)
;
_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                96.244(2)
_cell_angle_beta                 91.7000(10)
_cell_angle_gamma                106.0960(10)
_cell_formula_units_Z            1
_cell_length_a                   8.7532(9)
_cell_length_b                   13.6973(15)
_cell_length_c                   14.2833(15)
_cell_measurement_reflns_used    2792
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.78
_cell_measurement_theta_min      2.43
_cell_volume                     1632.4(3)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9504
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         1.44
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.185
_exptl_absorpt_correction_T_max  0.8446
_exptl_absorpt_correction_T_min  0.7352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             940.0
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.462
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.750
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         7275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.750
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+1.2111P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1176
_reflns_number_gt                5671
_reflns_number_total             7275
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2645.cif
_cod_data_source_block           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:

'_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2224500
_cod_database_fobs_code          2224500