Organometallic crystal engineering with multidentate building blocks and template guest size effect. Supra-anionic organic frameworks obtained from cyclobutane-1,2,3,4-tetracarboxylic and trans-acotinic acids †
Braga, Dario; Benedi, Oscar; Maini, Lucia; Grepioni, Fabrizia; Journal of the Chemical Society, Dalton Transactions  (1999) 2611–; doi:10.1039/a902258i

data_7027407
_publ_section_title
;
 Organometallic crystal engineering with multidentate building blocks and
 template guest size effect. Supra-anionic organic frameworks obtained
 from cyclobutane-1,2,3,4-tetracarboxylic and trans-acotinic
 acids&#x200A;&#x2020;
;
_journal_issue                   15
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2611
_journal_paper_doi               10.1039/a902258i
_journal_year                    1999
_chemical_formula_sum            'C20 H21 Cr O9'
_chemical_formula_weight         457.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 112.63(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.240(10)
_cell_length_b                   13.79(2)
_cell_length_c                   11.200(10)
_cell_measurement_temperature    223(2)
_cell_volume                     1887(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1971
_diffrn_reflns_av_sigmaI/netI    0.6091
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4762
_diffrn_reflns_theta_full        27.98
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.660
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             948
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.926
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4537
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.4195
_refine_ls_R_factor_gt           0.0860
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0727P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1551
_refine_ls_wR_factor_ref         0.2616
_reflns_number_gt                898
_reflns_number_total             4537
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            902258isup1.cif
_cod_data_source_block           crtetra
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/a
_cod_database_code               7027407