Discrete and polymeric cobalt organophosphates: isolation of a 3-D cobalt phosphate framework exhibiting selective CO2 capture.
Gupta, Sandeep K.; Kuppuswamy, Subramaniam; Walsh, James P. S.; McInnes, Eric J. L.; Murugavel, Ramaswamy; Dalton transactions (Cambridge, England : 2003) 44 (2015) 5587–5601; doi:10.1039/c4dt03379e

data_7033899
_publ_section_title
;
 Discrete and polymeric cobalt organophosphates: isolation of a 3-D cobalt
 phosphate framework exhibiting selective CO2 capture.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5587
_journal_page_last               5601
_journal_paper_doi               10.1039/c4dt03379e
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C46 H74 Co2 N8 O10 P2'
_chemical_formula_sum            'C46 H74 Co2 N8 O10 P2'
_chemical_formula_weight         1078.93
_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   mixed
_audit_creation_method           SHELXL-2012
_audit_update_record
;
2015-01-23 deposited with the CCDC.
2015-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                88.042(7)
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_cell_volume                     1377.8(5)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
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_diffrn_ambient_temperature      150(2)
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_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       'profile data from \w-scans'
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_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10645
_diffrn_reflns_point_group_measured_fraction_full 0.993
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_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_T_max  1.000
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_description       Block
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_exptl_crystal_size_max          0.280
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_refine_diff_density_max         0.401
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5081
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0434P)^2^+0.7746P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0820
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4750
_reflns_number_total             5081
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt03379e2.cif
_cod_data_source_block           SKG178
_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 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 7033896--7033902.cif.
;
_cod_database_code               7033899
_shelx_estimated_absorpt_t_min   0.824
_shelx_estimated_absorpt_t_max   0.958
_shelxl_version_number           2012-9
_shelx_res_checksum              19159