Two-step synthesis of heterometallic coordination polymers using a polyazamacrocyclic linker
Aríñez-Soriano, J.; Albalad, J.; Pérez-Carvajal, J.; Imaz, I.; Busqué, F.; Juanhuix, J.; Maspoch, D.; CrystEngComm 18 (2016) 4196–; doi:10.1039/C5CE02520F

data_7224225
_publ_section_title
;
 Two-step synthesis of heterometallic coordination polymers using a
 polyazamacrocyclic linker
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              4196
_journal_paper_doi               10.1039/C5CE02520F
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C30 H38 N6 O10, 7H2O'
_chemical_formula_sum            'C30 H52 N6 O17'
_chemical_formula_weight         754.66
_chemical_name_systematic        1
_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   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-12-22 deposited with the CCDC.
2016-02-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.98(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.691(4)
_cell_length_b                   22.544(6)
_cell_length_c                   11.572(3)
_cell_measurement_reflns_used    324
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      10
_cell_measurement_theta_min      1
_cell_volume                     3545.2(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'Brurker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23208
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         2.358
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5668
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_description       prisme
_exptl_crystal_F_000             1584
_refine_diff_density_max         1.212
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_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         3632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.1019
_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^)+(0.1238P)^2^+24.6691P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2549
_refine_ls_wR_factor_ref         0.2711
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2885
_reflns_number_total             3632
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce02520f2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7224225--7224230.cif.'
_cod_original_cell_volume        3545.2
_cod_database_code               7224225
_shelxl_version_number           2014-3
_shelx_res_checksum              43066