Two-step crystal engineering of porous nets from [Cr/3(mu/3-O)(RCO/2)6] and [Cu/3(mu/3-Cl)(RNH2)/6Cl/6] molecular building blocks
Sameh K. Elsaidi; Mona H. Mohamed; Lukasz Wojtas; Amy J. Cairns; Mohamed Eddaoudi; Michael J. Zaworotko; Chem.Commun. 49 (2013) 8154–; doi:10.1039/c3cc44133d

data_7109719
_publ_section_title
;
 Two-step crystal engineering of porous nets from [Cr/3(mu/3-O)(RCO/2)6]
 and [Cu/3(mu/3-Cl)(RNH2)/6Cl/6] molecular building blocks
;
_journal_name_full               Chem.Commun.
_journal_page_first              8154
_journal_paper_doi               10.1039/c3cc44133d
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety
'C54 H42 N6 O16 Cr3 7+,(N O3 -)7,(C H Cl3)3,(C H4 O)8.25,(H2 O)10.16'
_chemical_formula_sum            'C53.25 H98.33 Cl9 Cr3 N13 O52.4'
_chemical_formula_weight         2234.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           160
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   15.2032(6)
_cell_length_b                   15.2032(6)
_cell_length_c                   46.090(2)
_cell_measurement_temperature    100(2)
_cell_volume                     9225.9(7)
_computing_cell_refinement       'APEX2 (Bruker, 2010); SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009);XPREP(Sheldrick,2008)'
_computing_publication_material  'OLEX2 (Dolomanov,2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008), OLEX2 (2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_source         'INCOATEC Imus micro-focus source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1091
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            14040
_diffrn_reflns_theta_full        65.88
_diffrn_reflns_theta_max         65.88
_diffrn_reflns_theta_min         3.87
_exptl_absorpt_coefficient_mu    4.653
_exptl_absorpt_correction_T_max  0.3833
_exptl_absorpt_correction_T_min  0.3320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3459
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.992
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.141
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.073(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         14040
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1374
_refine_ls_R_factor_gt           0.1109
_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^)+(0.1704P)^2^+44.8317P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2833
_refine_ls_wR_factor_ref         0.3143
_reflns_number_gt                10805
_reflns_number_total             14040
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc44133d.txt
_cod_data_source_block           tp-PMBB-6_0m
_cod_original_cell_volume        9225.8(7)
_cod_original_sg_symbol_H-M      R3m
_cod_original_formula_sum        'C53.25 H98.33 Cl9 Cr3 N13 O52.40'
_cod_database_code               7109719