pH-Dependent cobalt(ii) frameworks with mixed 3,3′,5,5′-tetra(1H-imidazol-1-yl)-1,1′-biphenyl and 1,3,5-benzenetricarboxylate ligands: synthesis, structure and sorption property
Luo, Li; Lv, Gao-Chao; Wang, Peng; Liu, Qing; Chen, Kai; Sun, Wei-Yin; CrystEngComm 15 (2013) 9537–; doi:10.1039/c3ce41056k

data_7210984
_publ_section_title
;
 pH-Dependent cobalt(ii) frameworks with mixed
 3,3&#x2032;,5,5&#x2032;-tetra(1H-imidazol-1-yl)-1,1&#x2032;-biphenyl and
 1,3,5-benzenetricarboxylate ligands: synthesis, structure and sorption
 property
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              9537
_journal_paper_doi               10.1039/c3ce41056k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C66 H42 Co3 N16 O12, 4(H2O) '
_chemical_formula_sum            'C66 H50 Co3 N16 O16'
_chemical_formula_weight         1500.01
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 107.198(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.882(3)
_cell_length_b                   13.2793(16)
_cell_length_c                   18.463(2)
_cell_measurement_reflns_used    5045
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.10
_cell_measurement_theta_min      2.68
_cell_volume                     6530.3(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16435
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_T_max  0.9211
_exptl_absorpt_correction_T_min  0.7875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3036
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         5955
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0570
_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^)+(0.0848P)^2^+5.4975P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1494
_reflns_number_gt                4724
_reflns_number_total             5955
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41056k.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        6530.2(14)
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               7210984