Kinetic and Thermodynamic Control of Structure Transformations in a Family of Cobalt(II)-Organic Frameworks.
Chen, Qiang; Feng, Rui; Xu, Jian; Jia, Yan-Yuan; Wang, Ting-Ting; Chang, Ze; Bu, Xian-He; ACS applied materials & interfaces 9 (2017) 35141–35149; doi:10.1021/acsami.7b12925

data_4514268
_publ_section_title
;
 Kinetic and Thermodynamic Control of Structure Transformations in a
 Family of Cobalt(II)-Organic Frameworks.
;
_journal_issue                   40
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              35141
_journal_page_last               35149
_journal_paper_doi               10.1021/acsami.7b12925
_journal_volume                  9
_journal_year                    2017
_chemical_formula_sum            'C86 H80 Co3 N16 O18 S2'
_chemical_formula_weight         1866.57
_chemical_name_systematic
; 
 ? 
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.58(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.554(4)
_cell_length_b                   27.530(6)
_cell_length_c                   14.267(3)
_cell_measurement_reflns_used    11817
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.8864
_cell_measurement_theta_min      2.0592
_cell_volume                     8263(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Saturn70 (4x4 bin mode)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37318
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_T_max  0.8681
_exptl_absorpt_correction_T_min  0.8681
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3860
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         9647
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0485
_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^)+(0.0660P)^2^+5.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1246
_reflns_number_gt                7993
_reflns_number_total             9647
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am7b12925_si_003.cif
_cod_data_source_block           BDH
_cod_original_cell_volume        8262(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4514268