Crystal structure of bis[2-((2-(4-(1H-imidazol-1-yl)benzylamino)cyclohexylamino)methyl)benzoato]nickel(II) dihydrate, Ni(C24H27N4O2)2 · 2H2O
Daocheng Xia; Jihuan Yao; Shuang Han; Shaofei Song; Fulin Zhou; Baohua Lv; Cuijin Pei; Weibin Wang; Zeitschrift für Kristallographie - New Crystal Structures 226 (2011) 65–; doi:

data_8103082
_publ_section_title
;
 Crystal structure of
 bis[2-((2-(4-(1H-imidazol-1-yl)benzylamino)cyclohexylamino)methyl)benzoato]nickel(II)
 dihydrate, Ni(C24H27N4O2)2 &#x00B7; 2H2O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              65
_journal_volume                  226
_journal_year                    2011
_chemical_formula_moiety         'C48 H58 N8 Ni O6'
_chemical_formula_sum            'C48 H58 N8 Ni O6'
_chemical_formula_weight         901.73
_chemical_melting_point          ?
_chemical_name_systematic
;
monoaqua-bis((2-((2-(4-(1H-imidazol-1-yl)benzylamino)cyclo-
hexylamino)methyl)benzoyloxy)nickel(II))
;
_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
;
2010-10-27 # Formatted by publCIF
;
_cell_angle_alpha                74.678(4)
_cell_angle_beta                 83.415(4)
_cell_angle_gamma                67.395(4)
_cell_formula_units_Z            1
_cell_length_a                   9.1579(4)
_cell_length_b                   10.8716(5)
_cell_length_c                   12.4645(6)
_cell_measurement_reflns_used    4461
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1318
_cell_measurement_theta_min      2.9603
_cell_volume                     1104.80(10)
_computing_cell_refinement       CrysAlis
_computing_data_collection       CrysAlis
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS-97[2]
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8040
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.20
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.499
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97792
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             478
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         5038
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0354
_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^)+(0.0430P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0813
_reflns_number_gt                3830
_reflns_number_total             5038
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3264.cff
_cod_data_source_block           n
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1104.80(9)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               8103082