Chemical Reaction-Inspired Crystal Growth of a Coordination Polymer toward Morphology Design and Control
Shigeyuki Masaoka; Daisuke Tanaka; Hiroyuki Kitahata; Sumiko Araki; Ryotaro Matsuda; Kenichi Yoshikawa; Kenichi Kato; Masaki Takata; Susumu Kitagawa; Journal of the American Chemical Society 128 (2006) 15799–15808; doi:10.1021/ja065254k

data_4111180
_publ_contact_author_address
;
Department of Synthetic Chemistry and Biological Chemistry
Graduate School of Engineering, Kyoto University
Katsura, Nishikyo-ku, Kyoto 615-8510, Japan
;
_publ_contact_author_email       kitagawa@sbchem.kyoto-u.ac.jp
_publ_contact_author_fax         +81-75-383-2732
_publ_contact_author_name        'Susumu Kitagawa'
_publ_contact_author_phone       +81-75-383-2733
_publ_section_title
;
 Chemical Reaction-Inspired Crystal Growth of a Coordination Polymer
 toward Morphology Design and Control
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15799
_journal_page_last               15808
_journal_paper_doi               10.1021/ja065254k
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C21 H15 N9 O3 '
_chemical_formula_sum            'C21 H15 N9 O3'
_chemical_formula_weight         441.42
_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'
_audit_creation_date             'Wed Sep 17 18:07:44 2003'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 128.983(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.42(2)
_cell_length_b                   14.925(9)
_cell_length_c                   15.20(1)
_cell_measurement_reflns_used    5131
_cell_measurement_temperature    253.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     4130(5)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 14.71
_diffrn_measured_fraction_theta_full 0.9736
_diffrn_measured_fraction_theta_max 0.9736
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19469
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.304
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     298
_refine_ls_number_reflns         2246
_refine_ls_R_factor_gt           0.0785
_refine_ls_shift/su_max          0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.03000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1204
_reflns_number_gt                2246
_reflns_number_total             4610
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja065254ksi20060722_125428.cif
_cod_data_source_block           '_trial3'
_cod_original_cell_volume        4128(4)
_cod_original_formula_sum        'C21 H15 N9 O3 '
_cod_database_code               4111180