Binuclear fluoro-bridged zinc and cadmium complexes of a schiff base expanded porphyrin: fluoride abstraction from the tetrafluoroborate anion.
Tomat, Elisa; Cuesta, Luciano; Lynch, Vincent M.; Sessler, Jonathan L.; Inorganic chemistry 46 (2007) 6224–6226; doi:10.1021/ic700933p

data_4339253
_publ_section_title
;
 Binuclear fluoro-bridged zinc and cadmium complexes of a schiff base
 expanded porphyrin: fluoride abstraction from the tetrafluoroborate
 anion.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6224
_journal_page_last               6226
_journal_paper_doi               10.1021/ic700933p
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C47 H54 B2 F10 N8 O3 Zn2'
_chemical_formula_weight         1121.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 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                 126.536(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.6016(3)
_cell_length_b                   10.8804(2)
_cell_length_c                   20.1887(3)
_cell_measurement_temperature    153(2)
_cell_volume                     4871.52(14)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       \w-scans
_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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9640
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    1.074
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       paltes
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.00123(19)
_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   1.184
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         5574
_refine_ls_number_restraints     166
_refine_ls_restrained_S_all      1.217
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0705
_refine_ls_shift/su_max          0.070
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+27.8554P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1481
_refine_ls_wR_factor_ref         0.1574
_reflns_number_gt                4138
_reflns_number_total             5574
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700933p-file003.cif
_cod_data_source_block           znbf4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        4871.51(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4339253