Coordination assemblies of seven metal-organic frameworks based on a bent connector: structural diversity and properties
Song, Bai-Qiao; Qin, Chao; Zhang, Yu-Teng; Wu, Xue-Song; Liu, Hong-Sheng; Shao, Kui-Zhan; Su, Zhong-Min; CrystEngComm 17 (2015) 3129–; doi:10.1039/C4CE02473G

data_7219839
_publ_section_title
;
 Coordination assemblies of seven metal-organic frameworks based on a bent
 connector: structural diversity and properties
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              3129
_journal_paper_doi               10.1039/C4CE02473G
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C27 H25 Cd N10 O6'
_chemical_formula_sum            'C27 H25 Cd N10 O6'
_chemical_formula_weight         697.97
_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
;
2014-10-25 deposited with the CCDC.
2015-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                95.412(5)
_cell_angle_beta                 99.680(5)
_cell_angle_gamma                107.109(5)
_cell_formula_units_Z            2
_cell_length_a                   8.534(5)
_cell_length_b                   9.108(5)
_cell_length_c                   19.640(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1421.4(12)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'Diamond (Brandenburg and Putz, 2008)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\w scans'
_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  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8180
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.06
_exptl_absorpt_coefficient_mu    0.830
_exptl_absorpt_correction_T_max  0.8650
_exptl_absorpt_correction_T_min  0.8321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             706
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.594
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5007
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0747P)^2^+1.2283P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1253
_reflns_number_gt                4339
_reflns_number_total             5007
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4ce02473g2.cif
_cod_data_source_block           6
_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 3105 2015-03-04 15:46:00Z robertas 

 Adding full bibliography for 7219835--7219840.cif.
;
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_database_code               7219839