3D CoII, NiII, CoII-doped NiII noninterpenetrated ladder-polymers: structural and magnetic studies
Li, Huijun; Han, Yi; Lv, Xiaofeng; Du, Shanshan; Hou, Hongwei; Fan, Yaoting; CrystEngComm 15 (2013) 3672–; doi:10.1039/c3ce00061c

data_7210680
_publ_section_title
;
 3D CoII, NiII, CoII-doped NiII noninterpenetrated ladder-polymers:
 structural and magnetic studies
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              3672
_journal_paper_doi               10.1039/c3ce00061c
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C52 H40 Co4 N4 O22'
_chemical_formula_weight         1308.60
_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                115.715(6)
_cell_angle_beta                 99.403(5)
_cell_angle_gamma                90.774(4)
_cell_formula_units_Z            2
_cell_length_a                   11.0483(6)
_cell_length_b                   20.7209(11)
_cell_length_c                   22.0818(14)
_cell_measurement_reflns_used    10165
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.2205
_cell_measurement_theta_min      2.9720
_cell_volume                     4473.1(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0649
_diffrn_reflns_av_sigmaI/netI    0.1275
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            43042
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_T_max  0.8723
_exptl_absorpt_correction_T_min  0.7772
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    0.972
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         16629
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      3.580
_refine_ls_R_factor_all          0.1145
_refine_ls_R_factor_gt           0.0645
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0713P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.1842
_reflns_number_gt                7900
_reflns_number_total             16629
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce00061c.txt
_cod_data_source_block           1
_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.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' 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_cell_volume        4473.1(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7210680