Poly[[tetra-μ~2~-aqua-diaqua-μ~2~-2,5-dibenzoylterephthalatodipotassium(I)] dihydrate]
Wang, Dan-Dan; Zhu, Hong-Jun; Shan, Ning; Song, Guang-Liang; Wang, Jin-Tang; Acta Crystallographica Section E 62 (2006) m201–m203; doi:10.1107/S1600536805042819

data_2208169
_publ_section_title
;Poly[[tetra-\m~2~-aqua-diaqua-\m~2~-2,5-dibenzoylterephthalatodipotassium(I)]
 dihydrate]
;
_journal_coeditor_code           SJ6185
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m201
_journal_page_last               m203
_journal_paper_doi               10.1107/S1600536805042819
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[K2 (C22 H12 O6) (H2 O)6], 2H2 O'
_chemical_formula_moiety         'C24 H22 O12, 2H2 O'
_chemical_formula_sum            'C22 H28 K2 O14'
_chemical_formula_weight         297.32
_chemical_name_systematic
;Poly[[tetra-\m~2~-aqua-diaqua-\m~2~-2,5-dibenzoylterephthalato
 dipotassium(I)]
dihydrate]
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                69.441(11)
_cell_angle_beta                 79.673(13)
_cell_angle_gamma                87.265(14)
_cell_formula_units_Z            1
_cell_length_a                   6.153(2)
_cell_length_b                   8.455(3)
_cell_length_c                   13.769(4)
_cell_measurement_reflns_used    3510
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      28.115
_cell_measurement_theta_min      2.489
_cell_volume                     659.7(4)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9790
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.05
_diffrn_reflns_theta_min         1.60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.428
_exptl_absorpt_correction_T_max  0.9269
_exptl_absorpt_correction_T_min  0.8274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             310.0
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.466
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3699
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0578P)^2^+0.4465P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1194
_reflns_number_gt                3553
_reflns_number_total             3699
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj6185.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               2208169
_cod_database_fobs_code          2208169