Eight Two-Dimensional and Three-Dimensional Metal−Organic Frameworks Based on a Flexible Tetrakis(imidazole) Ligand: Synthesis, Topological Structures, and Photoluminescent Properties
Bai, Hong-Ye; Ma, Jian-Fang; Yang, Jin; Zhang, Lai-Ping; Ma, Ji-Cheng; Liu, Ying-Ying; Crystal Growth & Design 10 (2010) 1946–; doi:10.1021/cg100032n

data_4501511
_publ_section_title
;
 Eight Two-Dimensional and Three-Dimensional Metal&#x2212;Organic
 Frameworks Based on a Flexible Tetrakis(imidazole) Ligand: Synthesis,
 Topological Structures, and Photoluminescent Properties
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1946
_journal_paper_doi               10.1021/cg100032n
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C17 H20 Co N8 O4 S, 1.25(H2 O)'
_chemical_formula_sum            'C17 H22.5 Co N8 O5.25 S'
_chemical_formula_weight         513.92
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 108.24(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.615(2)
_cell_length_b                   18.555(3)
_cell_length_c                   11.988(3)
_cell_measurement_reflns_used    3774
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      4.2
_cell_volume                     2031.3(8)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_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  0.0777
_diffrn_reflns_av_sigmaI/netI    0.0703
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12469
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.67
_diffrn_reflns_theta_min         4.20
_exptl_absorpt_coefficient_mu    1.000
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1062
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3774
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0391
_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^)+(0.0512P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0951
_reflns_number_gt                2742
_reflns_number_total             3774
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100032n_si_002.cif
_cod_data_source_block           Compound-2
_cod_original_cell_volume        2031.4(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C17 H22.50 Co N8 O5.25 S'
_cod_database_code               4501511