Synthesis, Structural Characterization, and Magnetic Properties of a New Series of Coordination Polymers: Importance of Steric Hindrance at the Coordination Sphere
Manna, Paulami; Tripuramallu, Bharat Kumar; Das, Samar K.; Crystal Growth & Design 12 (2012) 4607–; doi:10.1021/cg300800h

data_4506760
_publ_section_title
;
 Synthesis, Structural Characterization, and Magnetic Properties of a New
 Series of Coordination Polymers: Importance of Steric Hindrance at the
 Coordination Sphere
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4607
_journal_paper_doi               10.1021/cg300800h
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C26 H17 Co F6 N2 O4'
_chemical_formula_sum            'C26 H17 Co F6 N2 O4'
_chemical_formula_weight         594.35
_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                 105.395(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5262(7)
_cell_length_b                   23.884(2)
_cell_length_c                   14.489(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2511.0(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 'ACTA 50'
_diffrn_measured_fraction_theta_max 0.921
_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  0.0685
_diffrn_reflns_av_sigmaI/netI    0.1266
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6214
_diffrn_reflns_theta_full        'ACTA 50'
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.764
_exptl_absorpt_correction_T_max  0.9275
_exptl_absorpt_correction_T_min  0.8031
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         3928
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1394
_refine_ls_R_factor_gt           0.0719
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0403P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1451
_reflns_number_gt                2236
_reflns_number_total             3928
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300800h_si_002.cif
_cod_data_source_block           Compound-2
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4506760