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_7033900
_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         'C68 H92 Co4 N8 O16 P4'
_chemical_formula_sum            'C68 H92 Co4 N8 O16 P4'
_chemical_formula_weight         1637.10
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-23 deposited with the CCDC.
2015-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 111.705(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.3794(12)
_cell_length_b                   14.5450(4)
_cell_length_c                   19.9624(7)
_cell_measurement_reflns_used    11000
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      34.9357
_cell_measurement_theta_min      4.9180
_cell_volume                     7925.6(5)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0724
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            38779
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         35.02
_diffrn_reflns_theta_min         4.93
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue-black
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3408
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         16207
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0560
_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^)+(0.0598P)^2^+1.3358P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1404
_reflns_number_gt                10700
_reflns_number_total             16207
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c4dt03379e2.cif
_cod_data_source_block           SKG097
_cod_depositor_comments
'Adding full bibliography for 7033896--7033902.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7033900