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_7109720
_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_sum            'C42 H36 Cl7 Cr3 Cu3 N6 O16'
_chemical_formula_weight         1475.54
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           188
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6c 2'
_symmetry_space_group_name_H-M   'P -6 c 2'
_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            2
_cell_length_a                   13.469(12)
_cell_length_b                   13.469(12)
_cell_length_c                   27.51(2)
_cell_measurement_temperature    228(2)
_cell_volume                     4322(6)
_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  'APEX2 (Bruker, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      228(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'BRUKER SMART APEXII CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_av_sigmaI/netI    0.0989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            2324
_diffrn_reflns_theta_full        38.97
_diffrn_reflns_theta_max         38.97
_diffrn_reflns_theta_min         3.79
_exptl_absorpt_coefficient_mu    6.185
_exptl_absorpt_correction_T_max  0.6713
_exptl_absorpt_correction_T_min  0.5767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_platon_squeeze_details
;
Mixture of DMF and MeCN solvents have been used. 
Water can be present as well.Possible formula would therefore be 
[Cr3O(H2O)3(C7H6NO2)6Cu3Cl7]. xDMF,yMECN,zH2O 
with total number of electrons from x,y,z solvents not exceeding 248 
per formula unit.
;
_refine_diff_density_max         0.168
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.10(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         794
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0449
_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^)+(0.0291P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0936
_reflns_number_gt                618
_reflns_number_total             794
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc44133d.txt
_cod_data_source_block           tp-PMBB-5-acs-1_0m
_cod_original_cell_volume        4323(6)
_cod_original_sg_symbol_H-M      P-6c2
_cod_database_code               7109720