Utilization of mixed ligands to construct two new coordination polymers: Syntheses, structures and properties
Wang, Yansong; Zhou, Zhimin; Journal of Solid State Chemistry 228 (2015) 117–123; doi:10.1016/j.jssc.2015.04.026

data_1561886
_publ_section_title
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 Utilization of mixed ligands to construct two new coordination polymers:
 Syntheses, structures and properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              117
_journal_page_last               123
_journal_paper_doi               10.1016/j.jssc.2015.04.026
_journal_volume                  228
_journal_year                    2015
_chemical_formula_moiety         'C74 H50 Co2 N10 O16'
_chemical_formula_sum            'C74 H50 Co2 N10 O16'
_chemical_formula_weight         1453.10
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                67.853(2)
_cell_angle_beta                 67.940(2)
_cell_angle_gamma                79.041(2)
_cell_formula_units_Z            1
_cell_length_a                   11.7078(16)
_cell_length_b                   12.3962(16)
_cell_length_c                   12.9998(18)
_cell_measurement_reflns_used    2907
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.123
_cell_measurement_theta_min      2.267
_cell_volume                     1617.0(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10366
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.153
_diffrn_reflns_theta_min         1.776
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0362 before and 0.0292 after correction.
The Ratio of minimum to maximum transmission is 0.8994.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_description       block
_exptl_crystal_F_000             746
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7402
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0525P)^2^+0.4931P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1126
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5664
_reflns_number_total             7402
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2015-228-117.cif
_cod_data_source_block           l
_cod_database_code               1561886
_olex2_refinement_description
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1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C12(H12), C13(H13),
 C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24), C26(H26), C27(H27),
  C33(H33), C34(H34), C35(H35), C36(H36), C37(H37)
2.b X=CH2 refined with riding coordinates:
 N4(H4A,H4B), N5(H5A,H5B)
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_shelx_res_checksum              92977
_shelx_hkl_checksum              50485