Six new coordination polymers based on a tritopic pyridyldicarboxylate ligand: structural, magnetic and sorption properties
Ding, Tao; Ren, Li-Di; Du, Xiao-Di; Quan, Li; Gao, Zi-Wei; Zhang, Wei-Qiang; Zheng, Chang-Zheng; CrystEngComm 16 (2014) 7790–; doi:10.1039/C4CE00890A

data_7217527
_publ_section_title
;
 Six new coordination polymers based on a tritopic pyridyldicarboxylate
 ligand: structural, magnetic and sorption properties
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              7790
_journal_paper_doi               10.1039/C4CE00890A
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C22 H18 Co N2 O5'
_chemical_formula_weight         449.31
_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                89.177(14)
_cell_angle_beta                 65.827(13)
_cell_angle_gamma                66.661(13)
_cell_formula_units_Z            2
_cell_length_a                   10.469(10)
_cell_length_b                   10.611(11)
_cell_length_c                   11.429(11)
_cell_measurement_reflns_used    6150
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.634
_cell_measurement_theta_min      2.639
_cell_volume                     1046.8(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15391
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.79
_exptl_absorpt_coefficient_mu    0.855
_exptl_absorpt_correction_T_max  0.774
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             462
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.575
_refine_diff_density_min         -2.181
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       0.005(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3672
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0640
_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^)+(0.1206P)^2^+2.6905P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1829
_refine_ls_wR_factor_ref         0.1916
_reflns_number_gt                3182
_reflns_number_total             3672
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7216689
_cod_data_source_file            c4ce00890a2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7217527