Dynamic porous metal‒organic frameworks: synthesis, structure and sorption property
Hou, Chao; Liu, Qing; Okamura, Taka-aki; Wang, Peng; Sun, Wei-Yin; CrystEngComm 14 (2012) 8569–; doi:10.1039/c2ce26533h

data_7214685
_publ_section_title
;
 Dynamic porous metal--organic frameworks: synthesis, structure and
 sorption property
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              8569
_journal_paper_doi               10.1039/c2ce26533h
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C28 H26 Co N4 O8'
_chemical_formula_sum            'C28 H26 Co N4 O8'
_chemical_formula_weight         605.46
_chemical_name_common            (Co(L)(PIN))-dioxane-H2O
_chemical_name_systematic
;
[Co(L)(PIN)]-dioxane-H2O
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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_date             2012-10-08
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.945(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.512(5)
_cell_length_b                   9.9435(19)
_cell_length_c                   26.994(5)
_cell_measurement_reflns_used    18404
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.09
_cell_volume                     5387(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID II'
_diffrn_measurement_method       \w
_diffrn_radiation_source
;
MicroMax-007HF microfocus rotating anode X-ray generator
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            22979
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.696
_exptl_absorpt_correction_T_max  0.9464
_exptl_absorpt_correction_T_min  0.9211
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2504
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         6168
_refine_ls_number_restraints     297
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0424P)^2^+13.2259P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1058
_reflns_number_gt                5265
_reflns_number_total             6168
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2ce26533h.txt
_cod_data_source_block           1
_cod_original_cell_volume        5386.5(19)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7214685