Crystal structure of diaqua[m-12,25-dimethyl-3,8,16,21-tetraazatricyclo[21.3.1.110,14]tetracosa-1(27),10,12,14(28),23,25-hexaene-27,28-diolato-k4N3,N8,O27,O28:k4N16,N21,O27,O28]dicopper(II) bisnicotinate — methanol — water (1:1:3.5), [Cu2(H2O)2(C26H38N4O2)][C6H4NO2]2 · CH3OH · 3.5H2O
Wei-Jie Gong; Ying-Ying Liu; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 441–; doi:

data_8102786
_publ_section_title
;
 Crystal structure of
 diaqua[m-12,25-dimethyl-3,8,16,21-tetraazatricyclo[21.3.1.110,14]tetracosa-1(27),10,12,14(28),23,25-hexaene-27,28-diolato-k4N3,N8,O27,O28:k4N16,N21,O27,O28]dicopper(II)
 bisnicotinate --- methanol --- water (1:1:3.5),
 [Cu2(H2O)2(C26H38N4O2)][C6H4NO2]2 &#x00B7; CH3OH &#x00B7; 3.5H2O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              441
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C39 H56 Cu2 N6 O12.50'
_chemical_formula_sum            'C39 H56 Cu2 N6 O12.5'
_chemical_formula_weight         935.98
_chemical_melting_point          ?
_chemical_name_common
;
[\m-12,25-Dimethyl-3,8,16,21-tetraaza-

tricyclo[21.3.1.1^10,14^]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^]-\
dicopper(II)-nicotinicacid-

methanol-water(2:1:5.5)
;
_chemical_name_systematic
;
[\m-12,25-Dimethyl-3,8,16,21-tetraaza-

tricyclo[21.3.1.1^10,14^]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^]-\
dicopper(II)-nicotinicacid-

methanol-water(2:1:5.5)
;
_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                93.517(3)
_cell_angle_beta                 97.787(3)
_cell_angle_gamma                98.029(3)
_cell_formula_units_Z            2
_cell_length_a                   8.3996(3)
_cell_length_b                   14.0927(4)
_cell_length_c                   18.2568(6)
_cell_measurement_reflns_used    6162
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.280
_cell_measurement_theta_min      3.04
_cell_volume                     2113.09(12)
_computing_cell_refinement       CrysAlis
_computing_data_collection       CrysAlis
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)[5]'
_computing_structure_solution    'SHELXS-97 [4]'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.840
_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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0637
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15595
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.28
_diffrn_reflns_theta_min         4.30
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         9683
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.068
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0774P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1298
_reflns_number_gt                6162
_reflns_number_total             9683
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3090.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_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C39 H56 Cu2 N6 O12.50'
_cod_database_code               8102786