Catenation control in the two-dimensional coordination polymers based on tritopic carboxylate linkers and azamacrocyclic nickel(ii) complexes.
Lampeka, Yaroslaw D.; Tsymbal, Liudmyla V.; Barna, Andrij V.; Shuĺga, Yulija L; Shova, Sergiu; Arion, Vladimir B.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 4118–4125; doi:10.1039/c2dt11980c

data_7018428
_publ_section_title
;
 Catenation control in the two-dimensional coordination polymers based on
 tritopic carboxylate linkers and azamacrocyclic nickel(ii) complexes.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4118
_journal_page_last               4125
_journal_paper_doi               10.1039/c2dt11980c
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C48 H101.5 N15 Ni3 O22.25'
_chemical_formula_weight         1421.07
_chemical_name_common
;
catena-(bis(mu!3$-Benzene-1,3,5-tricarboxylato-O,O',O'')-
tris((3-methyl-1, 3,5,8,12-penta-azacyclotetradecane)-nickel(ii))
decahydrate)
;
_chemical_name_systematic
;
catena-(bis(\m~3~-Benzene-1,3,5-tricarboxylato-O,O',O'')-tris((3-methyl-1,
3,5,8,12-penta-azacyclotetradecane)-nickel(ii)) decahydrate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.808(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.2825(7)
_cell_length_b                   27.248(2)
_cell_length_c                   16.1584(11)
_cell_measurement_reflns_used    6930
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.55
_cell_measurement_theta_min      2.44
_cell_volume                     4038.7(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0786
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            95328
_diffrn_reflns_theta_full        24.10
_diffrn_reflns_theta_max         24.10
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_T_max  0.9279
_exptl_absorpt_correction_T_min  0.6183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1513
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.387
_refine_diff_density_min         -2.743
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         6365
_refine_ls_number_restraints     393
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1456
_refine_ls_R_factor_gt           0.1299
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0802P)^2^+90.9843P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3133
_refine_ls_wR_factor_ref         0.3195
_reflns_number_gt                5348
_reflns_number_total             6365
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt11980c.txt
_cod_data_source_block           NiL2_BTC
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C48 H101.50 N15 Ni3 O22.25'
_cod_database_code               7018428