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_4506764
_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         'C28 H30 Co N4 O6'
_chemical_formula_sum            'C28 H30 Co N4 O6'
_chemical_formula_weight         577.49
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.8660(10)
_cell_angle_beta                 104.0020(10)
_cell_angle_gamma                110.6980(10)
_cell_formula_units_Z            2
_cell_length_a                   10.7107(8)
_cell_length_b                   11.0699(8)
_cell_length_c                   13.0452(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1329.72(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13645
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.696
_exptl_absorpt_correction_T_max  0.8185
_exptl_absorpt_correction_T_min  0.7224
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             602
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         5160
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0540P)^2^+0.3984P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1043
_reflns_number_gt                4615
_reflns_number_total             5160
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300800h_si_002.cif
_cod_data_source_block           compound-6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      P-1
_cod_database_code               4506764