Novel Layered 2D and Triply Interpenetrating 3D Cobalt-Functionalized Diaza-12-crown Based Coordination Polymers: Synthesis, Structure, and Magnetic Properties
Ingram, Conrad W.; Liao, Liang; Bacsa, John; Harruna, Issifu; Sabo, Daniel; Zhang, Z. John; Crystal Growth & Design 13 (2013) 1131–; doi:10.1021/cg301480s

data_4507485
_publ_section_title
;
 Novel Layered 2D and Triply Interpenetrating 3D Cobalt-Functionalized
 Diaza-12-crown Based Coordination Polymers: Synthesis, Structure, and
 Magnetic Properties
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1131
_journal_paper_doi               10.1021/cg301480s
_journal_volume                  13
_journal_year                    2013
_chemical_absolute_configuration unk
_chemical_formula_moiety         '0.5(C48 H56 Co2 N4 O12), 0.5(H4 O2), 2(O)'
_chemical_formula_sum            'C24 H34 Co N2 O9'
_chemical_formula_weight         553.46
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2012-08-29
_audit_creation_method
;
  Olex2 1.2-alpha
  (compiled Mar 30 2012 14:36:40, GUI svn.r4156)
;
_cell_angle_alpha                90
_cell_angle_beta                 107.6420(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.4467(3)
_cell_length_b                   8.3661(2)
_cell_length_c                   9.1549(2)
_cell_measurement_reflns_used    5603
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.49
_cell_measurement_theta_min      2.60
_cell_volume                     1200.42(5)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'APEX2 v2011.2-4 (Bruker, 2011)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
'Bruker D8 diffractometer with APEX2 detector'
_diffrn_measurement_method       '\f and \w scans with a narrow frame width'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7273
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_min         2.334
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
R(int) was 0.0757 before and 0.0583 after correction.
The Ratio of minimum to maximum transmission is 0.5803.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_description       prism
_exptl_crystal_F_000             582
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.256
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.844
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details
;
 Flack x determined using 1438 quotients [(I+)-I(-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.164(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         3413
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.463
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0544P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0860
_reflns_Friedel_coverage         0.765
_reflns_Friedel_fraction_full    0.939
_reflns_Friedel_fraction_max     0.862
_reflns_number_gt                3360
_reflns_number_total             3413
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg301480s_si_002.cif
_cod_data_source_block           61_32co
_cod_original_cell_volume        1200.42(4)
_cod_database_code               4507485
_diffrn_reflns_sigmai/neti       0.0460
_shelx_estimated_absorpt_t_max   0.836
_shelx_estimated_absorpt_t_min   0.753
_shelx_hkl_checksum              95650
_shelx_res_checksum              76345
_shelxl_version_number           2012-4