Cobalt(ii), iron(ii), zinc(ii) and palladium(ii) complexes of di-topic 4′-{4-[bis(2-pyridyl)aminomethyl]phenyl}-2,2′:6′,2′′-terpyridine. Synthetic and X-ray structural studies
Bray, David J.; Clegg, Jack. K.; Jolliffe, Katrina A.; Lindoy, Leonard F.; CrystEngComm 16 (2014) 6476–; doi:10.1039/c4ce00414k

data_7215864
_publ_section_title
;
 Cobalt(ii), iron(ii), zinc(ii) and palladium(ii) complexes of di-topic
 4&#x2032;-{4-[bis(2-pyridyl)aminomethyl]phenyl}-2,2&#x2032;:6&#x2032;,2&#x2032;&#x2032;-terpyridine.
 Synthetic and X-ray structural studies
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              6476
_journal_paper_doi               10.1039/c4ce00414k
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C64 H53 F12 Fe N12 O2.50 P2'
_chemical_formula_sum            'C64 H53 F12 Fe N12 O2.5 P2'
_chemical_formula_weight         1375.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 102.320(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.964(2)
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_cell_length_c                   31.254(4)
_cell_measurement_reflns_used    3134
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.36
_cell_measurement_theta_min      2.76
_cell_volume                     6296.8(15)
_computing_cell_refinement       'SAINT (Bruker-Nonius, 2003)'
_computing_data_collection       'APEX (Bruker-Nonius, 2003)'
_computing_data_reduction
'SAINT (Bruker-Nonius, 2003), XPREP (Bruker-Nonius, 2003)'
_computing_molecular_graphics
;ORTEP-3 (Farrugia, 1997)
WINGX-32 (Farrugia, 1999) 
;
_computing_publication_material  'enCIFer 1.1 (CCDC, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  APEXII-FR591
_diffrn_measurement_method       \w+\f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0874
_diffrn_reflns_av_sigmaI/netI    0.0748
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            27263
_diffrn_reflns_theta_full        20.80
_diffrn_reflns_theta_max         20.80
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.382
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             2820
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.571
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_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     856
_refine_ls_number_reflns         6373
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0571
_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^)+(0.0828P)^2^+4.8947P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1599
_reflns_number_gt                4043
_reflns_number_total             6373
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00414k1.cif
_cod_data_source_block           lflj227
_cod_depositor_comments
;Adding full bibliography for 7215861--7215865.cif.

The following automatic conversions were performed:
data name '_symmetry_intl_tables_no' replaced with
'_symmetry_Int_Tables_number' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C64 H53 F12 Fe N12 O2.50 P2'
_cod_database_code               7215864