From 2D →3D inclined polycatenation to 2D →3D parallel polycatenation: a central metal cationic induce strategy
Xu, Bo; Lin, Zujin; Han, Liwei; Cao, Rong; CrystEngComm 13 (2011) 440–; doi:10.1039/c0ce00387e

data_7205345
_publ_section_title
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 From 2D \\rightarrow 3D inclined polycatenation to 2D \\rightarrow 3D
 parallel polycatenation: a central metal cationic induce strategy
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_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              440
_journal_paper_doi               10.1039/c0ce00387e
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C25 H34 Co N4 O8'
_chemical_formula_weight         577.49
_chemical_name_systematic
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?
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.231(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.290(3)
_cell_length_b                   12.609(4)
_cell_length_c                   10.281(3)
_cell_measurement_reflns_used    3436
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.4526
_cell_measurement_theta_min      2.4850
_cell_volume                     1397.9(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  Saturn
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10803
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  0.9243
_exptl_absorpt_correction_T_min  0.9067
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             606
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.155
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.075(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         5631
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0770P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1337
_reflns_number_gt                4423
_reflns_number_total             5631
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00387E.TXT
_cod_data_source_block           f:\struct~1\10051907\01
_cod_depositor_comments
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The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
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_cod_original_cell_volume        1397.8(7)
_cod_original_sg_symbol_H-M      Pc
_cod_database_code               7205345