Modular Design of Domain Assembly in Porous Coordination Polymer Crystals via Reactivity-Directed Crystallization Process
Tomohiro Fukushima; Satoshi Horike; Hirokazu Kobayashi; Masahiko Tsujimoto; Seiji Isoda; Maw Lin Foo; Yoshiki Kubota; Masaki Takata; Susumu Kitagawa; Journal of the American Chemical Society 134 (2012) 13341–13347; doi:10.1021/ja303588m

data_4118507
_publ_section_title
;
 Modular Design of Domain Assembly in Porous Coordination Polymer Crystals
 via Reactivity-Directed Crystallization Process
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13341
_journal_page_last               13347
_journal_paper_doi               10.1021/ja303588m
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C18 H11 Mn N3 O6'
_chemical_formula_weight         409.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.102(8)
_cell_angle_beta                 68.184(7)
_cell_angle_gamma                81.527(9)
_cell_formula_units_Z            2
_cell_length_a                   10.006(2)
_cell_length_b                   10.241(2)
_cell_length_c                   10.658(2)
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3
_cell_volume                     989.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 1.011
_diffrn_measured_fraction_theta_max 1.011
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_sigmaI/netI    0.1164
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6928
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  0.8721
_exptl_absorpt_correction_T_min  0.8721
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_description       plate
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.074
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0788
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1906P)^2^+0.2425P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2865
_refine_ls_wR_factor_ref         0.2957
_reflns_number_gt                2719
_reflns_number_total             4128
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja303588m_si_002.cif
_cod_data_source_block           MnCID5
_cod_original_cell_volume        989.1(4)
_cod_database_code               4118507