Two New Adenine-Based Co(II) Coordination Polymers: Synthesis, Crystal Structure, Coordination Modes, and Reversible Hydrochromic Behavior
Burneo, Iván; Stylianou, Kyriakos C.; Rodríguez-Hermida, Sabina; Juanhuix, Jordi; Fontrodona, Xavier; Imaz, Inhar; Maspoch, Daniel; Crystal Growth & Design 15 (2015) 3182–; doi:10.1021/acs.cgd.5b00218

data_4513168
_publ_section_title
;
 Two New Adenine-Based Co(II) Coordination Polymers: Synthesis, Crystal
 Structure, Coordination Modes, and Reversible Hydrochromic Behavior
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3182
_journal_paper_doi               10.1021/acs.cgd.5b00218
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C78 H48 Co3 N10 O24'
_chemical_formula_weight         1686.05
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 100.90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.770
_cell_length_b                   17.330
_cell_length_c                   22.710
_cell_measurement_temperature    100(2)
_cell_volume                     3775.752
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.862
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.79474
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_laue_measured_fraction_full 0.991
_diffrn_reflns_laue_measured_fraction_max 0.862
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            55015
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_theta_full        28.479
_diffrn_reflns_theta_max         33.822
_diffrn_reflns_theta_min         1.664
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_description       prism
_exptl_crystal_F_000             1706
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.963
_refine_diff_density_min         -2.701
_refine_diff_density_rms         0.204
_refine_ls_extinction_coef       0.114(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   2.403
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         9365
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      2.408
_refine_ls_R_factor_all          0.1304
_refine_ls_R_factor_gt           0.1265
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4527
_refine_ls_wR_factor_ref         0.4673
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8495
_reflns_number_total             9365
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5b00218_si_002.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 4513168--4513169.cif.'
_cod_original_cell_volume        3775.8
_cod_database_code               4513168
_shelxl_version_number           2013-3
_shelx_res_checksum              75114
_shelx_hkl_checksum              17909