Dependence of the SBU length on the size of metal ions in alkaline earth MOFs derived from a flexible C3-symmetric tricarboxylic acid
Vishnoi, Pratap; Kaleeswaran, D.; Kalita, Alok Ch.; Murugavel, Ramaswamy; CrystEngComm 18 (2016) 9130–; doi:10.1039/C6CE01821A

data_7226975
_publ_section_title
;
 Dependence of the SBU length on the size of metal ions in alkaline earth
 MOFs derived from a flexible C3-symmetric tricarboxylic acid
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              9130
_journal_paper_doi               10.1039/C6CE01821A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C188 H234 Ba9 N20 O68'
_chemical_formula_weight         5098.00
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-10-03 deposited with the CCDC.
2016-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                76.687(14)
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_cell_angle_gamma                61.034(9)
_cell_formula_units_Z            2
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_cell_length_b                   19.943(3)
_cell_length_c                   32.106(7)
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_cell_volume                     10641(4)
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
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_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_unetI/netI     0.1059
_diffrn_reflns_Laue_measured_fraction_full 0.992
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_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -30
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_diffrn_reflns_point_group_measured_fraction_full 0.992
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_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.294
_exptl_absorpt_coefficient_mu    1.725
_exptl_absorpt_correction_T_max  0.9342
_exptl_absorpt_correction_T_min  0.7581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_description       Block
_exptl_crystal_F_000             5100
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_exptl_crystal_size_mid          0.050
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_refine_diff_density_max         1.050
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_refine_ls_restrained_S_all      0.734
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0167P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0597
_refine_ls_wR_factor_ref         0.0637
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25246
_reflns_number_total             37203
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce01821a2.cif
_cod_data_source_block           Ba-TCMTB
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 7226972--7226975.cif.
;
_cod_database_code               7226975
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.758
_shelx_estimated_absorpt_t_max   0.934
_shelx_res_checksum              98608