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_7018429
_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_moiety         '2n(C42 H52.5 N7.5 Ni1.5 O6), 6n(H2 O)'
_chemical_formula_sum            'C84 H117 N15 Ni3 O18'
_chemical_formula_weight         1801.06
_chemical_name_common
;
catena-(bis(mu!3$-(4,4',4''-benzene-1,3,5-triyl-tribenzoato)-
O,O',O'')-tris((3-methyl-1,3,5,8,12-penta-azacyclotetradecane)-
nickel(ii)) hexahydrate)
;
_chemical_name_systematic
;
catena-(bis(\m~3~-(4,4',4''-benzene-1,3,5-triyl-tribenzoato)-O,O',O'')-
tris((3-methyl-1,3,5,8,12-penta-azacyclotetradecane)-nickel(ii)) hexahydrate)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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                 92.816(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.3051(3)
_cell_length_b                   20.3203(8)
_cell_length_c                   29.5008(18)
_cell_measurement_temperature    293(2)
_cell_volume                     4373.9(4)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.1250
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16726
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.88
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.715
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1908
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.659
_refine_diff_density_min         -1.400
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         8559
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1340
_refine_ls_R_factor_gt           0.0654
_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^)+(0.0750P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1617
_refine_ls_wR_factor_ref         0.1738
_reflns_number_gt                4106
_reflns_number_total             8559
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt11980c.txt
_cod_data_source_block           NiL2_BTB
_cod_database_code               7018429