Structural Diversity of Four Metal‒Organic Frameworks Based on Linear Homo/Heterotrinuclear Nodes with Furan-2,5-dicarboxylic Acid: Crystal Structures and Luminescent and Magnetic Properties
Li, Huan-Huan; Shi, Wei; Xu, Na; Zhang, Zhen-Jie; Niu, Zheng; Han, Tian; Cheng, Peng; Crystal Growth & Design 12 (2012) 2602–; doi:10.1021/cg300196w

data_4506077
_publ_section_title
;
 Structural Diversity of Four Metal--Organic Frameworks Based on Linear
 Homo/Heterotrinuclear Nodes with Furan-2,5-dicarboxylic Acid: Crystal
 Structures and Luminescent and Magnetic Properties
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2602
_journal_paper_doi               10.1021/cg300196w
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C26 H16 Co3 O22, 2(C2 H8 N)'
_chemical_formula_sum            'C30 H32 Co3 N2 O22'
_chemical_formula_weight         949.37
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-04-28
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.778(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.7949(4)
_cell_length_b                   8.2582(2)
_cell_length_c                   18.2006(5)
_cell_measurement_reflns_used    2929
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0199
_cell_measurement_theta_min      2.4280
_cell_volume                     1831.29(9)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_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, 1997)'
_computing_structure_solution
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -45.00   38.00   1.0000   98.4400
omega____ theta____ kappa____ phi______ frames
    -       18.6785  -37.0000  -90.0000 83

  2 omega  -24.00   77.00   1.0000   98.4400
omega____ theta____ kappa____ phi______ frames
    -       18.6785    0.0000  120.0000 101

  3 omega  -96.00  -61.00   1.0000   98.4400
omega____ theta____ kappa____ phi______ frames
    -      -19.1472  179.0000  -60.0000 35
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0553706000
_diffrn_orient_matrix_UB_12      -0.0250004000
_diffrn_orient_matrix_UB_13      -0.0159945000
_diffrn_orient_matrix_UB_21      0.0115023000
_diffrn_orient_matrix_UB_22      -0.0262996000
_diffrn_orient_matrix_UB_23      -0.0338090000
_diffrn_orient_matrix_UB_31      0.0138694000
_diffrn_orient_matrix_UB_32      -0.0778666000
_diffrn_orient_matrix_UB_33      0.0165628000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0811
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6717
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.43
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.436
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             966
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.874
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         3220
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.876
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0278P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0662
_reflns_number_gt                2190
_reflns_number_total             3220
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300196w_si_002.cif
_cod_data_source_block           1
_cod_database_code               4506077
_chemical_oxdiff_formula         C12CO1
_chemical_oxdiff_usercomment     '140 3+3 16'
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32