MOF-71 as a degradation product in single crystal to single crystal transformation of new three-dimensional Co(ii) 1,4-benzenedicarboxylate
Chisca, Diana; Croitor, Lilia; Petuhov, Oleg; Coropceanu, Eduard B.; Fonari, Marina S.; CrystEngComm 18 (2016) 38–; doi:10.1039/C5CE02094H

data_7223351
_publ_section_title
;
 MOF-71 as a degradation product in single crystal to single crystal
 transformation of new three-dimensional Co(ii) 1,4-benzenedicarboxylate
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              38
_journal_paper_doi               10.1039/C5CE02094H
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C11 H17 Co N O8'
_chemical_formula_sum            'C11 H17 Co N O8'
_chemical_formula_weight         350.18
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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;
2015-10-12 deposited with the CCDC.
2015-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                112.883(8)
_cell_angle_beta                 91.057(7)
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_cell_formula_units_Z            2
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_cell_measurement_reflns_used    1560
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CrysAlisPro, Agilent Technologies,
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_computing_molecular_graphics    PLATON
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_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0765
_diffrn_reflns_laue_measured_fraction_full 0.992
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_diffrn_reflns_limit_h_max       9
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_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4242
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.494
_diffrn_reflns_theta_min         3.095
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.230
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96340
_exptl_absorpt_correction_type   multi-scan
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_description       prism
_exptl_crystal_F_000             362
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         2664
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0327P)^2^+0.0344P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0954
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1994
_reflns_number_total             2664
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce02094h1.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7223351--7223352.cif.'
_cod_original_cell_volume        720.07(12)
_cod_database_code               7223351
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              69378