Four new metal‒organic frameworks based on bi-, tetra-, penta-, and hexa-nuclear clusters derived from 5-(phenyldiazenyl)isophthalic acid: syntheses, structures and properties
He, Hongming; Du, Jianshi; Su, Hongmin; Yuan, Yinhong; Song, Yang; Sun, Fuxing; CrystEngComm 17 (2015) 1201–; doi:10.1039/C4CE01837K

data_7218910
_publ_section_title
;
 Four new metal--organic frameworks based on bi-, tetra-, penta-, and
 hexa-nuclear clusters derived from 5-(phenyldiazenyl)isophthalic acid:
 syntheses, structures and properties
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1201
_journal_paper_doi               10.1039/C4CE01837K
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C37 H35 Co3 N6 O14, C4 H9 N O'
_chemical_formula_sum            'C41 H44 Co3 N7 O15'
_chemical_formula_weight         1051.62
_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
;
2014-08-27 deposited with the CCDC.
2014-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                75.217(5)
_cell_angle_beta                 81.616(5)
_cell_angle_gamma                88.983(5)
_cell_formula_units_Z            2
_cell_length_a                   9.862(2)
_cell_length_b                   13.348(3)
_cell_length_c                   18.934(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2383.7(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0830
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19884
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    1.104
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Pale
_exptl_crystal_F_000             1080
_refine_diff_density_max         1.362
_refine_diff_density_min         -1.418
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         11898
_refine_ls_number_restraints     553
_refine_ls_restrained_S_all      1.294
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0572
_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^)+(0.0754P)^2^+0.6408P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1592
_reflns_number_gt                7640
_reflns_number_total             11898
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01837k2.cif
_cod_data_source_block           a
_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 7218907--7218910.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7218910