Engineering New Metal-Organic Frameworks Built from Flexible Tetrapyridines Coordinated to Cu(II) and Cu(I)
Patrick E. Ryan; Christophe Lescop; Dominic Laliberté; Tamara Hamilton; Thierry Maris; James D. Wuest; Inorganic Chemistry 48 (2009) 2793–2807; doi:10.1021/ic8019809

data_4301792
_publ_contact_author_address
;
D\'epartement de Chimie, 
Universit\'e de Montr\'eal,
Montr\'eal, Qu\'ebec H3C 3J7, Canada
;
_publ_contact_author_email       james.d.wuest@umontreal.ca
_publ_contact_author_fax         '1 (514) 340-5290'
_publ_contact_author_name        'James D. Wuest'
_publ_contact_author_phone       '1 (514) 340-5178'
_publ_section_title
;
Engineering New Metal-Organic Frameworks Built from Flexible Tetrapyridines
Coordinated to Cu(II) and Cu(I)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2793
_journal_page_last               2807
_journal_paper_doi               10.1021/ic8019809
_journal_volume                  48
_journal_year                    2009
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C49 H40 Cu N4 O4, B F4, 4(C2 H3 N), 6(H2 O)'
_chemical_formula_sum            'C57 H64 B Cu F4 N8 O10'
_chemical_formula_weight         1171.51
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.2141(1)
_cell_length_b                   15.2141(1)
_cell_length_c                   13.2235(2)
_cell_measurement_reflns_used    17703
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      15.00
_cell_volume                     3060.83(5)
_computing_cell_refinement       'SAINT V6.35A (Bruker AXS, 2002)'
_computing_data_collection       'SMART v5.059 (Bruker, 1999)'
_computing_data_reduction        'SAINT V6.35A (Bruker AXS, 2002)'
_computing_molecular_graphics    'ATOMS (Dowty, 2003)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker AXS Smart 2k/Platform'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray Sealed Tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.097
_diffrn_reflns_av_sigmaI/netI    0.0015
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23931
_diffrn_reflns_theta_full        74.49
_diffrn_reflns_theta_max         74.49
_diffrn_reflns_theta_min         5.30
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    1.117
_exptl_absorpt_correction_T_max  0.8400
_exptl_absorpt_correction_T_min  0.7600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs Sheldrick, 2002)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3148
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1085P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1234
_reflns_number_gt                3128
_reflns_number_total             3148
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic8019809_si_001_6.cif
_cod_data_source_block           jiw471
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (26
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (35
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (36 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_database_code               4301792