A new layered aluminoborate [Zn(dien)2][{Al(OH)}{B5O9F}] templated by transition metal complexes
Zhou, Jian; Zheng, Shou-Tian; Zhang, Mingyi; Liu, Guang-Zhen; Yang, Guo-Yu; CrystEngComm 11 (2009) 2597–; doi:10.1039/b909693k

data_7201343
_publ_section_title
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 A new layered aluminoborate [Zn(dien)2][{Al(OH)}{B5O9F}] templated by
 transition metal complexes
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_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              2597
_journal_paper_doi               10.1039/b909693k
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'Al B5 F H O10, C8 H26 N6 Zn'
_chemical_formula_sum            'C8 H27 Al B5 F N6 O10 Zn'
_chemical_formula_weight         532.76
_chemical_name_systematic
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?
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_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 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                 129.625(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.4750(19)
_cell_length_b                   10.600(2)
_cell_length_c                   13.314(4)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      3.07
_cell_volume                     1030.0(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1130
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4130
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    1.306
_exptl_absorpt_correction_T_max  0.8486
_exptl_absorpt_correction_T_min  0.7711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.228
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.168
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4130
_refine_ls_number_restraints     176
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0652
_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^)+(0.0900P)^2^+4.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1743
_refine_ls_wR_factor_ref         0.1889
_reflns_number_gt                2838
_reflns_number_total             4130
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b909693k.txt
_cod_data_source_block           f
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
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_cod_original_sg_symbol_H-M      Pc
_cod_database_code               7201343