Cyclic acetate dimers formed by C‒H···O hydrogen bonds in an open-framework zinc phosphate-acetate
Ayi, Ayi A.; Choudhury, Amitava; Natarajan, Srinivasan; Rao, C. N. R.; New Journal of Chemistry 25 (2001) 213–; doi:10.1039/b008498k

data_7051066
_publ_section_title
;
 Cyclic acetate dimers formed by C--H&#x00B7;&#x00B7;&#x00B7;O hydrogen
 bonds in an open-framework zinc phosphate-acetate
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              213
_journal_paper_doi               10.1039/b008498k
_journal_volume                  25
_journal_year                    2001
_chemical_formula_sum            'C16 H51 N4 O24 P5 Zn4'
_chemical_formula_weight         1099.94
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                85.9880(10)
_cell_angle_beta                 89.0190(10)
_cell_angle_gamma                68.2670(10)
_cell_formula_units_Z            2
_cell_length_a                   12.1830(6)
_cell_length_b                   12.9550(6)
_cell_length_c                   14.3375(7)
_cell_measurement_temperature    293(2)
_cell_volume                     2096.81(18)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0980
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8813
_diffrn_reflns_theta_max         23.23
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    2.534
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_F_000             1124
_refine_diff_density_max         1.533
_refine_diff_density_min         -1.088
_refine_diff_density_rms         0.296
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.088
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5891
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_refine_ls_restrained_S_obs      1.090
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_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1119P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1870
_refine_ls_wR_factor_obs         0.1684
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_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b008498k.txt
_cod_data_source_block           raj
_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^)+(0.1119P)^2^+0.0000P] 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^)+(0.1119P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2096.8(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7051066