Control of Metal‒Organic Framework Crystal Topology by Ligand Functionalization: Functionalized HKUST-1 Derivatives
Cai, Yang; Kulkarni, Ambarish R.; Huang, You-Gui; Sholl, David S.; Walton, Krista S.; Crystal Growth & Design 14 (2014) 6122–; doi:10.1021/cg501285q

data_4512170
_publ_section_title
;
 Control of Metal--Organic Framework Crystal Topology by Ligand
 Functionalization: Functionalized HKUST-1 Derivatives
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              6122
_journal_paper_doi               10.1021/cg501285q
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C20 H14 Cu3 O15.75'
_chemical_formula_sum            'C20 H14 Cu3 O15.75'
_chemical_formula_weight         696.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           71
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m m'
_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            8
_cell_length_a                   19.4476(7)
_cell_length_b                   19.4476(7)
_cell_length_c                   24.1299(8)
_cell_measurement_temperature    173(2)
_cell_volume                     9126.1(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1226
_diffrn_reflns_av_sigmaI/netI    0.1124
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            24070
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    1.430
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.016
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.923
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.242
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         4302
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.242
_refine_ls_R_factor_all          0.1487
_refine_ls_R_factor_gt           0.1147
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3175
_refine_ls_wR_factor_ref         0.3555
_reflns_number_gt                2936
_reflns_number_total             4302
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501285q_si_002.cif
_cod_data_source_block           e:\yc-2\b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 4512170.cif.
;
_cod_original_cell_volume        9126.2(4)
_cod_original_sg_symbol_H-M      Immm
_cod_database_code               4512170