One-dimensional coordination polymers constructed from binuclear 3d‒4f nodes and isonicotinato spacer
Patrascu, Andrei A.; Calancea, Sergiu; Cassaro, Rafael A. Allão; Soriano, Stéphane; Madalan, Augustin M.; Maxim, Catalin; Novak, Miguel A.; Vaz, Maria G. F.; Andruh, Marius; CrystEngComm 18 (2016) 4779–; doi:10.1039/C6CE00729E

data_7225147
_publ_section_title
;
 One-dimensional coordination polymers constructed from binuclear 3d--4f
 nodes and isonicotinato spacer
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              4779
_journal_paper_doi               10.1039/C6CE00729E
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C35 H26 Dy F12 N3 Ni O10'
_chemical_formula_sum            'C35 H26 Dy F12 N3 Ni O10'
_chemical_formula_weight         1097.80
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-03-31 deposited with the CCDC.
2016-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.2350(11)
_cell_length_b                   15.8583(11)
_cell_length_c                   28.0209(19)
_cell_measurement_reflns_used    922
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.9130
_cell_measurement_theta_min      3.4147
_cell_volume                     8103.0(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            173071
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.750
_diffrn_reflns_theta_min         2.234
_exptl_absorpt_coefficient_mu    2.408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'SADABS V2014/5 (Bruker AXS Inc.)'
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_description       block
_exptl_crystal_F_000             4312
_exptl_crystal_size_max          0.339
_exptl_crystal_size_mid          0.264
_exptl_crystal_size_min          0.138
_exptl_transmission_factor_max   0.7461
_exptl_transmission_factor_min   0.5980
_refine_diff_density_max         1.409
_refine_diff_density_min         -1.143
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         12061
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0309P)^2^+25.3250P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0849
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9226
_reflns_number_total             12061
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00729e2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7225145--7225147.cif.'
_cod_database_code               7225147
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.496
_shelx_estimated_absorpt_t_max   0.732
_shelx_res_checksum              12804