Systematic Synthesis of a Metal Organic Framework Based on Triangular Cu3(μ3-OH) Secondary Building Units: From a 0-D Complex to a 1-D Chain and a 3-D Lattice
Rivera-Carrillo, Marlyn; Chakraborty, Indranil; Raptis, Raphael G.; Crystal Growth & Design 10 (2010) 2606–; doi:10.1021/cg100060p

data_4501529
_publ_section_title
;
 Systematic Synthesis of a Metal Organic Framework Based on Triangular
 Cu3(\m3-OH) Secondary Building Units: From a 0-D Complex to a 1-D Chain
 and a 3-D Lattice
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2606
_journal_paper_doi               10.1021/cg100060p
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety
{[Cu3(OH)(C3H3N2)3]2(C10H8N2)3},4(SO3CF3),3(H2O)
_chemical_formula_sum            'C52 H50 Cu6 F12 N18 O17 S4'
_chemical_formula_weight         1936.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           106
_symmetry_space_group_name_Hall  'P 4c -2ab'
_symmetry_space_group_name_H-M   'P 42 b c'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.853(2)
_cell_length_b                   18.853(2)
_cell_length_c                   20.639(3)
_cell_measurement_temperature    298(2)
_cell_volume                     7335.8(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1259
_diffrn_reflns_av_sigmaI/netI    0.1021
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33568
_diffrn_reflns_theta_full        23.33
_diffrn_reflns_theta_max         23.33
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    1.928
_exptl_absorpt_correction_T_max  0.8016
_exptl_absorpt_correction_T_min  0.7229
_exptl_absorpt_correction_type   'empirical SADABS'
_exptl_absorpt_process_details
'Blessing, R. (1995) Acta Crystallogr., A51, 33-38'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3880
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.472
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.123
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5257
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.189
_refine_ls_R_factor_all          0.1522
_refine_ls_R_factor_gt           0.0846
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1925
_refine_ls_wR_factor_ref         0.2193
_reflns_number_gt                2969
_reflns_number_total             5257
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100060p_si_002.cif
_cod_data_source_block           zsl2
_cod_original_sg_symbol_H-M      P42bc
_cod_database_code               4501529