Layered Compounds Incorporating 9,9‘-Spirobifluorene: Hydrogen-Bonded and Metal−Organic Networks Derived from 9,9‘-Spirobifluorene-2,2‘,7,7‘-tetracarboxylic Acid
Clews, Peter K.; Douthwaite, Richard E.; Kariuki, Benson M.; Moore, Terry; Taboada, Miguel; Crystal Growth & Design 6 (2006) 1991–; doi:10.1021/cg060007d

data_4511525
_publ_section_title
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 Layered Compounds Incorporating 9,9&#x2018;-Spirobifluorene:&#x2009;
 Hydrogen-Bonded and Metal&#x2212;Organic Networks Derived from
 9,9&#x2018;-Spirobifluorene-2,2&#x2018;,7,7&#x2018;-tetracarboxylic Acid
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_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1991
_journal_paper_doi               10.1021/cg060007d
_journal_volume                  6
_journal_year                    2006
_chemical_formula_moiety         'C29 H16 O8, C4 H4 O'
_chemical_formula_sum            'C33 H20 O9'
_chemical_formula_weight         560.49
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.6433(7)
_cell_length_b                   17.6587(9)
_cell_length_c                   39.085(3)
_cell_measurement_reflns_used    1345
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      44.02
_cell_measurement_theta_min      2.26
_cell_volume                     7345.9(8)
_computing_cell_refinement       SAINTPLUS
_computing_data_collection       SMART
_computing_data_reduction        SAINTPLUS
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker smart 6000 CCD'
_diffrn_measurement_method       'CCD slices'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1174
_diffrn_reflns_av_sigmaI/netI    0.1801
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10251
_diffrn_reflns_theta_full        44.02
_diffrn_reflns_theta_max         44.02
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_T_max  0.9404
_exptl_absorpt_correction_T_min  0.8353
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Sadabs in SAINTPLUS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.014
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       0.0061(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.492
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         2662
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.492
_refine_ls_R_factor_all          0.2683
_refine_ls_R_factor_gt           0.1919
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4323
_refine_ls_wR_factor_ref         0.4975
_reflns_number_gt                1345
_reflns_number_total             2662
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060007dsi20060106_104813.cif
_cod_data_source_block           compound3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      Pcab
_cod_database_code               4511525