Crystal engineering of a family of hybrid ultramicroporous materials based upon interpenetration and dichromate linkers
Scott, Hayley S.; Ogiwara, Naoki; Chen, Kai-Jie; Madden, David G.; Pham, Tony; Forrest, Katherine; Space, Brian; Horike, Satoshi; Perry IV, John J.; Kitagawa, Susumu; Zaworotko, Michael J.; Chem. Sci. 7 (2016) 5470–; doi:10.1039/C6SC01385F

data_1543295
_publ_section_title
;
 Crystal engineering of a family of hybrid ultramicroporous materials
 based upon interpenetration and dichromate linkers
;
_journal_issue                   8
_journal_name_full               'Chem. Sci.'
_journal_page_first              5470
_journal_paper_doi               10.1039/C6SC01385F
_journal_volume                  7
_journal_year                    2016
_chemical_formula_sum            'C20 H16 Cr2 Cu N8 O7'
_chemical_formula_weight         647.95
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-03-15 deposited with the CCDC.
2016-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                85.457(3)
_cell_angle_beta                 79.543(3)
_cell_angle_gamma                83.613(3)
_cell_formula_units_Z            2
_cell_length_a                   8.9931(11)
_cell_length_b                   13.0017(16)
_cell_length_c                   13.0138(16)
_cell_measurement_reflns_used    6730
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.54
_cell_measurement_theta_min      2.57
_cell_volume                     1484.4(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0813
_diffrn_reflns_av_sigmaI/netI    0.1001
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28759
_diffrn_reflns_theta_full        26.45
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    1.477
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             650
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
;
_refine_diff_density_max         1.348
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6097
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0571P)^2^+3.2457P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1375
_reflns_number_gt                4052
_reflns_number_total             6097
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6sc01385f2.cif
_cod_data_source_block           dicro3cui
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1543294--1543297.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1543295