A family of 2D and 3D coordination polymers involving a trigonal tritopic linker.
Hauptvogel, Ines Maria; Bon, Volodymyr; Grünker, Ronny; Baburin, Igor A.; Senkovska, Irena; Mueller, Uwe; Kaskel, Stefan; Dalton transactions (Cambridge, England : 2003) 41 (2012) 4172–4179; doi:10.1039/c2dt12072k

data_7018518
_publ_section_title
;
 A family of 2D and 3D coordination polymers involving a trigonal tritopic
 linker.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4172
_journal_page_last               4179
_journal_paper_doi               10.1039/c2dt12072k
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C90 H54 O15 Zn3'
_chemical_formula_weight         1571.44
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 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                 115.27(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.127(5)
_cell_length_b                   41.811(8)
_cell_length_c                   20.186(4)
_cell_measurement_temperature    293(2)
_cell_volume                     18414(8)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'marCCD 1994-2002'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Diamond 3.1'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.883
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_device_type  'MX-225 CCD'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  'Si-111 crystal'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.88561
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            96110
_diffrn_reflns_theta_full        36.87
_diffrn_reflns_theta_max         36.87
_diffrn_reflns_theta_min         1.21
_diffrn_source_type              'BL 14.2 beamline BESSY II'
_exptl_absorpt_coefficient_mu    0.747
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3216
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_platon_squeeze_details
;
;
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.448(4)
_refine_ls_extinction_coef       0.00014(2)
_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   0.912
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     963
_refine_ls_number_reflns         40518
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.912
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1113P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1576
_reflns_number_gt                27897
_reflns_number_total             40518
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12072k.txt
_cod_data_source_block           DUT-41
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        18414(6)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7018518