Crystal structure of diaqua(benzene-1,2-dicarboxylato)-(1,12,15-triaza-3,4:9,10-dibenzo-5,8-dioxacyclo- heptadecane-k3N,N',N'')nickel(II) tetrahydrate, Ni(H2O)2(C8H4O4)(C20H27N3O2) · 4H2O
Hong-Ye Bai; Ying-Ying Liu; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 507–; doi:

data_8102764
_publ_section_title
;
 Crystal structure of
 diaqua(benzene-1,2-dicarboxylato)-(1,12,15-triaza-3,4:9,10-dibenzo-5,8-dioxacyclo-
 heptadecane-k3N,N',N'')nickel(II) tetrahydrate,
 Ni(H2O)2(C8H4O4)(C20H27N3O2) &#x00B7; 4H2O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              507
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C28 H35 N3 Ni O8, 4(H2 O)'
_chemical_formula_sum            'C28 H43 N3 Ni O12'
_chemical_formula_weight         672.36
_chemical_name_systematic
;
[(benzene-1,2-dicarboxylato-bisaqua-(1,12,15-triaza-
3,4:9,10-dibenzo-5,8-dioxacyclo-heptadecane-<i>\k</i>^3^N,N',N'')
nickel (II)] tetrahydrate
;
_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
_cell_angle_alpha                94.692(15)
_cell_angle_beta                 99.805(13)
_cell_angle_gamma                102.393(16)
_cell_formula_units_Z            2
_cell_length_a                   10.861(4)
_cell_length_b                   11.319(5)
_cell_length_c                   13.471(4)
_cell_measurement_reflns_used    7098
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1581.8(10)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15599
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi,T (1995) Program for absorption correction. 
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.301
_exptl_crystal_size_mid          0.288
_exptl_crystal_size_min          0.235
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7098
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0392P)^2^+0.4961P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0940
_reflns_number_gt                5496
_reflns_number_total             7098
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3060.cff
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        1581.8(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102764