Coordination polymers and polygons using di-pyridyl-thiadiazole spacers and substituted phosphorodithioato NiIIcomplexes: potential and limitations for inorganic crystal engineering
Aragoni, M. Carla; Arca, Massimiliano; Coles, Simon J.; Crespo Alonso, Miriam; Coles (née Huth), Susanne L.; Davies, Robert P.; Hursthouse, Michael B.; Isaia, Francesco; Lai, Romina; Lippolis, Vito; CrystEngComm 18 (2016) 5620–; doi:10.1039/C6CE00991C

data_7225444
_publ_section_title
;
 Coordination polymers and polygons using di-pyridyl-thiadiazole spacers
 and substituted phosphorodithioato NiIIcomplexes: potential and
 limitations for inorganic crystal engineering
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              5620
_journal_paper_doi               10.1039/C6CE00991C
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C40 H56 N8 Ni2 O8 P4 S10'
_chemical_formula_weight         1338.83
_chemical_name_systematic
;
2007slh1465/ssg1554/208
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-04-14 deposited with the CCDC.
2016-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                104.40(3)
_cell_angle_beta                 103.02(3)
_cell_angle_gamma                101.92(3)
_cell_formula_units_Z            2
_cell_length_a                   11.728(2)
_cell_length_b                   14.435(3)
_cell_length_c                   18.657(4)
_cell_measurement_reflns_used    6204
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.08
_cell_measurement_theta_min      2.28
_cell_volume                     2862.9(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART APEX2 CCD diffractometer'
_diffrn_measurement_method       'fine-slice \w scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6893
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25481
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        5
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.188
_exptl_absorpt_correction_T_max  0.9882
_exptl_absorpt_correction_T_min  0.8904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.191
_refine_diff_density_min         -1.507
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         12921
_refine_ls_number_restraints     148
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.0969
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1059P)^2^+17.9696P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2445
_refine_ls_wR_factor_ref         0.2663
_reflns_number_gt                9150
_reflns_number_total             12921
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00991c2.cif
_cod_data_source_block           2007slh1465
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7225443--7225450.cif.
;
_cod_original_cell_volume        2862.9(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7225444