Stoichiometry of N-Donor Ligand Mediated Assembly in the ZnII-Hfipbb System: From a 2-Fold Interpenetrating Pillared-Network to Unique (3,4)-Connected Isomeric Nets
Wu, Ya-Pan; Li, Dong-Sheng; Fu, Feng; Dong, Wen-Wen; Zhao, Jun; Zou, Kun; Wang, Yao-Yu; Crystal Growth & Design 11 (2011) 3850–; doi:10.1021/cg200389q

data_4500862
_publ_section_title
;
 Stoichiometry of N-Donor Ligand Mediated Assembly in the ZnII-Hfipbb
 System: From a 2-Fold Interpenetrating Pillared-Network to Unique
 (3,4)-Connected Isomeric Nets
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3850
_journal_paper_doi               10.1021/cg200389q
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C25.5 H13 F9 O6 Zn'
_chemical_formula_weight         651.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/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                 123.17(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.820(16)
_cell_length_b                   7.292(6)
_cell_length_c                   23.444(15)
_cell_measurement_temperature    293(2)
_cell_volume                     2693(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.1073
_diffrn_reflns_av_sigmaI/netI    0.0753
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22295
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    1.013
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.964
_refine_diff_density_min         -0.920
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         4726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0987
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1723P)^2^+20.7070P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2914
_refine_ls_wR_factor_ref         0.3077
_reflns_number_gt                3640
_reflns_number_total             4726
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200389q_si_001.cif
_cod_data_source_block           wyp1
_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_sg_symbol_H-M      P2/c
_cod_original_formula_sum        'C25.50 H13 F9 O6 Zn'
_cod_database_code               4500862