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_7223352
_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_sum            'C11 H11 Co N O5'
_chemical_formula_weight         296.14
_space_group_crystal_system      orthorhombic
_space_group_IT_number           74
_space_group_name_Hall           '-I 2b 2'
_space_group_name_H-M_alt        'I m m a'
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-11-12 deposited with the CCDC.
2015-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.228(5)
_cell_length_b                   7.240(4)
_cell_length_c                   8.874(4)
_cell_measurement_reflns_used    135
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.0340
_cell_measurement_theta_min      3.6160
_cell_volume                     1235.4(9)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
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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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_computing_data_reduction
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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
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.1818
_diffrn_reflns_av_unetI/netI     0.2214
_diffrn_reflns_laue_measured_fraction_full 0.990
_diffrn_reflns_laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1626
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        24.964
_diffrn_reflns_theta_max         24.964
_diffrn_reflns_theta_min         3.632
_exptl_absorpt_coefficient_mu    1.401
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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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            pink
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_description       prism
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.989
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         607
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.2033
_refine_ls_R_factor_gt           0.1264
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1408P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2807
_refine_ls_wR_factor_ref         0.3300
_reflns_Friedel_coverage         0.000
_reflns_number_gt                273
_reflns_number_total             607
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce02094h1.cif
_cod_data_source_block           MOF_71_thermal_stress
_cod_depositor_comments
'Adding full bibliography for 7223351--7223352.cif.'
_cod_database_code               7223352
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              68127