CuIICoordination Polymers Capable of Gelation and Selective SO4‒2Separation
Paul, Mithun; Adarsh, N. N.; Dastidar, Parthasarathi; Crystal Growth & Design 12 (2012) 4135–; doi:10.1021/cg300649e

data_4506522
_publ_section_title
;
 CuIICoordination Polymers Capable of Gelation and Selective
 SO4--2Separation
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4135
_journal_paper_doi               10.1021/cg300649e
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C36 H33 Cu N12 O6, 2(Br),2(O)'
_chemical_formula_sum            'C36 H33 Br2 Cu N12 O8'
_chemical_formula_weight         985.10
_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                 118.573(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.625(5)
_cell_length_b                   9.293(2)
_cell_length_c                   21.596(7)
_cell_measurement_temperature    100(2)
_cell_volume                     3987.6(18)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury 2.3'
_computing_publication_material  SHELXTL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'phi-omega 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  0.0583
_diffrn_reflns_av_sigmaI/netI    0.0734
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4013
_diffrn_reflns_theta_full        19.32
_diffrn_reflns_theta_max         19.32
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    2.619
_exptl_absorpt_correction_T_max  0.7984
_exptl_absorpt_correction_T_min  0.5842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.757
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         1651
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.757
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0610
_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^)+(0.1728P)^2^+63.5862P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1689
_refine_ls_wR_factor_ref         0.2051
_reflns_number_gt                1128
_reflns_number_total             1651
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300649e_si_006.cif
_cod_data_source_block           an394d1
_cod_original_cell_volume        3987.8(18)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4506522