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_7224230
_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 H34 Mn N6 O11 Zn, 9H2O'
_chemical_formula_sum            'C30 H52 Mn N6 O20 Zn'
_chemical_formula_weight         918.94
_chemical_name_systematic        7
_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
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-02-04 deposited with the CCDC.
2016-02-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.40(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   37.000(4)
_cell_length_b                   12.500(4)
_cell_length_c                   18.680(4)
_cell_measurement_reflns_used    649
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      40
_cell_measurement_theta_min      1
_cell_volume                     8044(4)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'M2DM bruker'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR2011 (POlidori 2011)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.650
_diffrn_measured_fraction_theta_max 0.766
_diffrn_measurement_device_type  'PILATUS DECTRIS 6M'
_diffrn_measurement_method       'Phi scan'
_diffrn_radiation_type           'synchrotron radiation'
_diffrn_radiation_wavelength     0.70109
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.650
_diffrn_reflns_Laue_measured_fraction_max 0.766
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29802
_diffrn_reflns_point_group_measured_fraction_full 0.650
_diffrn_reflns_point_group_measured_fraction_max 0.766
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         23.822
_diffrn_reflns_theta_min         2.205
_diffrn_source                   'synchrotron radiation'
_exptl_absorpt_coefficient_mu    0.996
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_description       prisme
_exptl_crystal_F_000             3768
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.176
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.562
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         4738
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.562
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.1041
_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          0.3237
_refine_ls_wR_factor_ref         0.3450
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3765
_reflns_number_total             4738
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce02520f2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 7224225--7224230.cif.'
_cod_database_code               7224230
_shelxl_version_number           2013-2
_shelx_res_checksum              21485