Crystal structure of [3,7,11,19,23,27-hexaaza-33,34-dihydroxy-15,31-dimethyl-tricyclo-tetratriaconta- 1(32),13,15,17(34),29(33),30-hexaene]dizinc(II) dichloride — methanol (1:1), [Zn2(C30H48N6O2)]Cl2 · CH3OH
Hai-Yan Liu; Dao-Cheng Xia; Jian-Fang Ma; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 629–; doi:

data_8102539
_publ_section_title
;
 Crystal structure of
 [3,7,11,19,23,27-hexaaza-33,34-dihydroxy-15,31-dimethyl-tricyclo-tetratriaconta-
 1(32),13,15,17(34),29(33),30-hexaene]dizinc(II) dichloride ---
 methanol (1:1), [Zn2(C30H48N6O2)]Cl2 &#x00B7; CH3OH
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              629
_journal_volume                  224
_journal_year                    2009
_chemical_formula_moiety         'C30 H48 N6 O2 Zn2, C H4 O, 2(Cl)'
_chemical_formula_sum            'C31 H52 Cl2 N6 O3 Zn2'
_chemical_formula_weight         758.43
_chemical_melting_point          ?
_chemical_name_systematic
;
[3,7,11,19,23,27-hexaaza-33,34-dihydroxy-15,31-dimethyl-tricyclo-
tetratriaconta-1(32),13,15,17(34),29(33),30-hexaene]dizinc(II) dichloride
methanol solvate
;
_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                63.609(10)
_cell_angle_beta                 75.129(10)
_cell_angle_gamma                84.045(8)
_cell_formula_units_Z            1
_cell_length_a                   8.5766(10)
_cell_length_b                   10.5889(9)
_cell_length_c                   11.7905(14)
_cell_measurement_reflns_used    4604
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.7
_cell_measurement_theta_min      2.0
_cell_volume                     927.0(2)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis [4]'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 [6]'
_computing_structure_solution    'SHELXS-97 [5]'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.877
_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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10123
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.68
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    1.476
_exptl_absorpt_correction_T_max  0.803
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
Oxford Diffraction: CrysAlis [4].
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             398
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.054
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4604
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0918P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1425
_refine_ls_wR_factor_ref         0.1500
_reflns_number_gt                3137
_reflns_number_total             4604
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            1267-2751.cff
_cod_data_source_block           p-1
_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_cell_volume        926.99(17)
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102539