Effects of Anion and Bipyridyl Bridging Ligand Identity on the Co(II) Coordination Networks
Croitor, Lilia; Coropceanu, Eduard B.; Chisca, Diana; Baca, Svetlana G.; van Leusen, Jan; Kögerler, Paul; Bourosh, Polina; Kravtsov, Victor Ch.; Grabco, Daria; Pyrtsac, Constantin; Fonari, Marina S.; Crystal Growth & Design 14 (2014) 3015–; doi:10.1021/cg500646r

data_4510885
_publ_section_title
;
 Effects of Anion and Bipyridyl Bridging Ligand Identity on the Co(II)
 Coordination Networks
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3015
_journal_paper_doi               10.1021/cg500646r
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C28 H24 Co F6 N4 O5'
_chemical_formula_sum            'C28 H24 Co F6 N4 O5'
_chemical_formula_weight         669.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           171
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_symmetry_space_group_name_H-M   'P 62'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   10.0283(3)
_cell_length_b                   10.0283(3)
_cell_length_c                   26.8510(10)
_cell_measurement_reflns_used    1095
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8858
_cell_measurement_theta_min      3.2619
_cell_volume                     2338.55(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Eos'
_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  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4437
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1023
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         2230
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0586P)^2^+0.5872P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1269
_reflns_number_gt                1667
_reflns_number_total             2230
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500646r_si_001.cif
_cod_data_source_block           comp_4
_cod_depositor_comments
'Adding full bibliography for 4510882--4510886.cif.'
_cod_original_cell_volume        2338.54(13)
_cod_database_code               4510885