Crystal structure of [3,6,9,12,20,23,26,29-octaaza-35,36-dihydroxy-16,33-dimethyl-tricyclo[29.3.1.114,18]-hexatriacona-1(35),18(36),15,17,31,33-hexaene]bis(thiocyanato-kN)dinickel(II) — methanol — water (1:2:2), Ni2(NCS)2(C36H62N8O2) · 2CH3OH · 2H2O
Zi-Hui Zhang; Dao-Cheng Xia; Jian-Fang Ma; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 715–; doi:

data_8102563
_publ_section_title
;
 Crystal structure of
 [3,6,9,12,20,23,26,29-octaaza-35,36-dihydroxy-16,33-dimethyl-tricyclo[29.3.1.114,18]-hexatriacona-1(35),18(36),15,17,31,33-hexaene]bis(thiocyanato-kN)dinickel(II)
 --- methanol --- water (1:2:2), Ni2(NCS)2(C36H62N8O2) &#x00B7; 2CH3OH
 &#x00B7; 2H2O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              715
_journal_volume                  224
_journal_year                    2009
_chemical_formula_moiety         'C38 H62 N10 Ni2 O2 S2, 2(CH~3~O), 2(H~2~O)'
_chemical_formula_sum            'C40 H62 N10 Ni2 O6 S2'
_chemical_formula_weight         960.54
_chemical_melting_point          ?
_chemical_name_common
;
[3,6,9,12,20,23,26,29-octaaza-
35,36-dihydroxy-16,33-dimethyl-tricy-clo[29.3.1.114,18]
hexatriacona-1(35),18(36),15,17,31,33-hexaene]
bis (thiocyanato-\kN)nickel(II)
;
_chemical_name_systematic
;
Crystal structure of [3,6,9,12,20,23,26,29-octaaza-
35,36-dihydroxy-16,33-dimethyl-tricy-clo[29.3.1.1^14,18^]
hexatriacona-1(35),18(36),15,17,31,33-hexaene]
bis (thiocyanato-\kN)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
_cell_angle_alpha                68.210(14)
_cell_angle_beta                 79.171(12)
_cell_angle_gamma                85.795(11)
_cell_formula_units_Z            1
_cell_length_a                   9.038(1)
_cell_length_b                   11.1781(17)
_cell_length_c                   12.925(2)
_cell_measurement_reflns_used    4173
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.910
_cell_measurement_theta_min      3.05
_cell_volume                     1190.9(3)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis [4]'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 [5]'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.980
_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  0.0934
_diffrn_reflns_av_sigmaI/netI    0.0768
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12424
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.932
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Oxford Diffraction: CrysAlis [4].'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4209
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.204
_refine_ls_R_factor_all          0.1166
_refine_ls_R_factor_gt           0.0749
_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^)+(0.0900P)^2^+0.2701P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1778
_refine_ls_wR_factor_ref         0.1989
_reflns_number_gt                2749
_reflns_number_total             4209
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2779.cff
_cod_data_source_block           zlh
_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 

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 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               8102563