Structural diversities and magnetic properties of azide-containing coordination polymers based on flexible tetra-pyridinate ligands
Yu, Fan; Xiang, Mi; Li, Ai-hua; Zhang, Yu-min; Li, Bao; CrystEngComm 17 (2015) 1556–; doi:10.1039/C4CE02252A

data_7219207
_publ_section_title
;
 Structural diversities and magnetic properties of azide-containing
 coordination polymers based on flexible tetra-pyridinate ligands
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1556
_journal_paper_doi               10.1039/C4CE02252A
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C25 H24 Co2 N16 O4'
_chemical_formula_weight         730.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-10-24 deposited with the CCDC.
2015-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.29180(10)
_cell_length_b                   10.29180(10)
_cell_length_c                   33.1588(8)
_cell_measurement_temperature    293(2)
_cell_volume                     3512.22(10)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT-Plus
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Brucker SMART APEX'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1391
_diffrn_reflns_theta_full        62.21
_diffrn_reflns_theta_max         62.21
_diffrn_reflns_theta_min         4.50
_exptl_absorpt_coefficient_mu    8.003
_exptl_absorpt_correction_T_max  0.202
_exptl_absorpt_correction_T_min  0.136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         1391
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0469
_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^)+(0.1298P)^2^+1.8554P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1651
_refine_ls_wR_factor_ref         0.1758
_reflns_number_gt                1190
_reflns_number_total             1391
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce02252a2.cif
_cod_data_source_block           compound4
_cod_depositor_comments
'Adding full bibliography for 7219204--7219207.cif.'
_cod_original_sg_symbol_H-M      I4(1)/a
_cod_database_code               7219207