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_7217526
_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 H20 Mn N2 O6'
_chemical_formula_weight         463.34
_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                72.146(2)
_cell_angle_beta                 66.911(2)
_cell_angle_gamma                74.995(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6769(17)
_cell_length_b                   10.0627(18)
_cell_length_c                   12.108(2)
_cell_measurement_reflns_used    5666
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.258
_cell_measurement_theta_min      3.169
_cell_volume                     1019.3(3)
_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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_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            18076
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  0.813
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             478
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.003
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         5037
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0600
_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^)+(0.1129P)^2^+0.9118P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1709
_refine_ls_wR_factor_ref         0.2030
_reflns_number_gt                4069
_reflns_number_total             5037
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7216688
_cod_data_source_file            c4ce00890a2.cif
_cod_data_source_block           5
_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               7217526