Deciphering anion‒π-acceptor interactions and detecting fluoride using a naphthalenediimide-based Pd(ii) coordination polymer
Guha, Samit; Goodson, Flynt S.; Clark, Ronald J.; Saha, Sourav; CrystEngComm 14 (2012) 1213–; doi:10.1039/c2ce06363h

data_7207260
_publ_section_title
;
 Deciphering anion--\p-acceptor interactions and detecting fluoride using
 a naphthalenediimide-based Pd(ii) coordination polymer
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              1213
_journal_paper_doi               10.1039/c2ce06363h
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety
'C50 H36 N4 O4 P2 Pd, 2(C2 H3 N), 5(C4 H8 0), 2(C F3 O3 S)'
_chemical_formula_sum            'C76 H82 F6 N6 O15 P2 Pd S2'
_chemical_formula_weight         1665.94
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 96.507(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.140(4)
_cell_length_b                   14.841(3)
_cell_length_c                   25.156(5)
_cell_measurement_reflns_used    6753
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      19.38
_cell_measurement_theta_min      2.38
_cell_volume                     7842(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0659
_diffrn_reflns_av_sigmaI/netI    0.0600
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23941
_diffrn_reflns_theta_full        19.21
_diffrn_reflns_theta_max         19.21
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.412
_exptl_absorpt_correction_T_max  0.9805
_exptl_absorpt_correction_T_min  0.8362
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular,
_exptl_crystal_F_000             3448
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.545
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     925
_refine_ls_number_reflns         6504
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.0987
_refine_ls_shift/su_max          1.850
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0860P)^2^+135.8017P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2443
_refine_ls_wR_factor_ref         0.2541
_reflns_number_gt                5362
_reflns_number_total             6504
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06363h.txt
_cod_data_source_block           saha4
_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        7842(2)
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7207260