Porous coordination polymers with ubiquitous and biocompatible metals and a neutral bridging ligand
Shin-ichiro Noro; Junya Mizutani; Yuh Hijikata; Ryotaro Matsuda; Hiroshi Sato; Susumu Kitagawa; Kunihisa Sugimoto; Yasutaka Inubushi; Kazuya Kubo; Takayoshi Nakamura; Nature Communications 6 (2015) 5851–; doi:10.1038/ncomms6851

data_1548277
_publ_section_title
;
 Porous coordination polymers with ubiquitous and biocompatible metals and
 a neutral bridging ligand
;
_journal_name_full               'Nature Communications'
_journal_page_first              5851
_journal_paper_doi               10.1038/ncomms6851
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C39 H31 Ca2 N5 O13'
_chemical_formula_weight         857.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 119.867(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.47(3)
_cell_length_b                   19.39(3)
_cell_length_c                   10.099(14)
_cell_measurement_temperature    173(2)
_cell_volume                     3646(9)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_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 R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1111
_diffrn_reflns_av_unetI/netI     0.0920
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17682
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         3.034
_exptl_absorpt_coefficient_mu    0.391
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.002
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4185
_refine_ls_number_restraints     462
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1505
_refine_ls_R_factor_gt           0.0984
_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^)+(0.1698P)^2^+3.5409P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2782
_refine_ls_wR_factor_ref         0.3305
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2168
_reflns_number_total             4185
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ncomms6851-s4.cif
_cod_data_source_block           3_0.5DMF
_cod_database_code               1548277
_shelxl_version_number           2014-1
_shelx_res_checksum              10053
_shelx_hkl_checksum              40206