Coordination polymers with free Brønsted acid sites for selective catalysis
Ma, Lu-Fang; Shi, Zhen-Zhen; Li, Fei-Fei; Zhang, Jian; Wang, Li-Ya; New J. Chem. 39 (2015) 810–; doi:10.1039/C4NJ01898B

data_7054575
_publ_section_title
;
 Coordination polymers with free Br\/onsted acid sites for selective
 catalysis
;
_journal_issue                   2
_journal_name_full               'New J. Chem.'
_journal_page_first              810
_journal_paper_doi               10.1039/C4NJ01898B
_journal_volume                  39
_journal_year                    2015
_chemical_formula_moiety         'C42 H34 Cu2 N14 O18'
_chemical_formula_sum            'C42 H34 Cu2 N14 O18'
_chemical_formula_weight         1149.91
_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
;
2014-11-23 deposited with the CCDC.
2014-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                100.009(3)
_cell_angle_beta                 99.610(3)
_cell_angle_gamma                108.045(3)
_cell_formula_units_Z            2
_cell_length_a                   10.272(3)
_cell_length_b                   15.184(4)
_cell_length_c                   16.200(4)
_cell_measurement_reflns_used    3428
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.27
_cell_measurement_theta_min      2.42
_cell_volume                     2299.2(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17015
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_T_max  0.8220
_exptl_absorpt_correction_T_min  0.7041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.939
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_refine_ls_number_reflns         8454
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_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0546
_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^)+(0.0867P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1587
_reflns_number_gt                5443
_reflns_number_total             8454
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4nj01898b2.cif
_cod_data_source_block           2
_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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7054574--7054575.cif.
;
_cod_original_cell_volume        2299.2(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7054575