Crystal structure of [m-12,25-dimethyl-3,8,16,21-tetraaza-tricyclo[21.3.110,14]tetracosa-1(27),10,12,14(28),23,25-hexaene-27,28-diolato- k4N3,N8,O27,O28: k4N16,N21,O27,O28]zinc(II) dichloride, Zn2(C26H38N4O2)Cl2
Wei-Jie Gong; Dao-Cheng Xia; Jian-Fang Ma; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 687–; doi:

data_8102558
_publ_section_title
;
 Crystal structure of
 [m-12,25-dimethyl-3,8,16,21-tetraaza-tricyclo[21.3.110,14]tetracosa-1(27),10,12,14(28),23,25-hexaene-27,28-diolato-
 k4N3,N8,O27,O28: k4N16,N21,O27,O28]zinc(II) dichloride,
 Zn2(C26H38N4O2)Cl2
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              687
_journal_volume                  224
_journal_year                    2009
_chemical_formula_moiety         'C26 H38 Cl2 N4 O2 Zn2'
_chemical_formula_sum            'C26 H38 Cl2 N4 O2 Zn2'
_chemical_formula_weight         640.24
_chemical_melting_point          ?
_chemical_name_common
;
[\m-12,25-Dimethyl-3,8,16,21-tetraaza-
tricyclo[21.3.1^10,14^]tetracosa-1(27),10,12,14(28),23,25-
hexaene-27,28-diolato-\k^4^N^3^,N^8^,O^27^,O^28^:
\k^4^N^16^,N^21^,O^27^,O^28^]- bischloride zinc(II)
;
_chemical_name_systematic
;
[\m-12,25-Dimethyl-3,8,16,21-tetraaza-
tricyclo[21.3.1^10,14^]tetracosa-1(27),10,12,14(28),23,25-
hexaene-27,28-diolato-\k^4^N^3^,N^8^,O^27^,O^28^:
\k^4^N^16^,N^21^,O^27^,O^28^]- bischloride zinc(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 105.366(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9863(4)
_cell_length_b                   11.5880(3)
_cell_length_c                   21.2059(7)
_cell_measurement_reflns_used    2182
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.230
_cell_measurement_theta_min      3.03
_cell_volume                     2840.15(16)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis [5]'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 [6]'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.858
_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  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0602
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8177
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.23
_diffrn_reflns_theta_min         4.24
_exptl_absorpt_coefficient_mu    1.907
_exptl_absorpt_correction_T_max  0.645
_exptl_absorpt_correction_T_min  0.559
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.891
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         3321
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.891
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0322P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0675
_reflns_number_gt                2182
_reflns_number_total             3321
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2772.cff
_cod_data_source_block           c2c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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     '-C 2yc '
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               8102558