A New Set of Isoreticular, Homochiral Metal‒Organic Frameworks with ucp Topology
Sartor, Michael; Stein, Timo; Hoffmann, Frank; Fröba, Michael; Chemistry of Materials 28 (2016) 519–; doi:10.1021/acs.chemmater.5b03723

data_4002651
_publ_section_title
;
 A New Set of Isoreticular, Homochiral Metal--Organic Frameworks with ucp
 Topology
;
_journal_issue                   2
_journal_name_full               'Chemistry of Materials'
_journal_page_first              519
_journal_paper_doi               10.1021/acs.chemmater.5b03723
_journal_volume                  28
_journal_year                    2016
_chemical_absolute_configuration syn
_chemical_formula_sum            'C33 H27 Cu2 N O11'
_chemical_formula_weight         740.63
_chemical_name_common            UHM-25-Pro
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      cubic
_space_group_IT_number           207
_space_group_name_Hall           'P 4 2 3'
_space_group_name_H-M_alt        'P 4 3 2'
_symmetry_space_group_name_Hall  'P 4 2 3'
_symmetry_space_group_name_H-M   'P 4 3 2'
_atom_sites_solution_hydrogens   'positions calculated'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   'difference fourier'
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   29.0261(6)
_cell_length_b                   29.0261(6)
_cell_length_c                   29.0261(6)
_cell_measurement_reflns_used    28782
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      47.868
_cell_measurement_theta_min      4.541
_cell_volume                     24454.9(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4127
_diffrn_measured_fraction_theta_full 0.466
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.466
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            160315
_diffrn_reflns_point_group_measured_fraction_full 0.448
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         44.967
_diffrn_reflns_theta_min         3.405
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.856
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.603
_exptl_crystal_description       block
_exptl_crystal_F_000             4536
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;
The results of the SQUEEZE routine are consistent with 
the presence of 0.5 copper atoms and 76 DMF solvent
molecules per unit cell.
;
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details
;
 Flack x determined using 617 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.22(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         3326
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1490
_refine_ls_R_factor_gt           0.1208
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+25.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3108
_refine_ls_wR_factor_ref         0.3364
_reflns_Friedel_coverage         0.665
_reflns_Friedel_fraction_full    0.423
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2055
_reflns_number_total             3326
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm5b03723_si_005.cif
_cod_data_source_block           UHM-25-Pro
_cod_depositor_comments
;Adding full bibliography for 4002650--4002651.cif.

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'direct methods' was changed to
'direct'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        24454.9(15)
_cod_database_code               4002651
_shelx_estimated_absorpt_t_min   0.919
_shelx_estimated_absorpt_t_max   0.927
_shelxl_version_number           2013-4
_shelx_res_checksum              50837
_shelx_hkl_checksum              31057