Crystal structure of aqua[m-11,23-dimethyl-3,7,15,19-tetraazatricyclo-[19.3.1.19,13]tetracosa-1(24),-9(25),10,12,21,23-hexaene-25,26-diol]dicopper(II) carbonate — terephthalic acid — methanol — water (1:0.5:1:1), [Cu2(C24H34N4O2)(H2O)][CO3] · 0.5C8H6O4 · CH3OH · H2O
Huan-Huan Chen; Jin Yang; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 475–; doi:

data_8102747
_publ_section_title
;
 Crystal structure of
 aqua[m-11,23-dimethyl-3,7,15,19-tetraazatricyclo-[19.3.1.19,13]tetracosa-1(24),-9(25),10,12,21,23-hexaene-25,26-diol]dicopper(II)
 carbonate --- terephthalic acid --- methanol --- water (1:0.5:1:1),
 [Cu2(C24H34N4O2)(H2O)][CO3] &#x00B7; 0.5C8H6O4 &#x00B7; CH3OH &#x00B7;
 H2O
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_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              475
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C25 H38 Cu2 N4 O7, 0.5(C8 H6 O4), C H4 O '
_chemical_formula_sum            'C30 H45 Cu2 N4 O10'
_chemical_formula_weight         748.78
_chemical_melting_point          ?
_chemical_name_common
;
[\m -11,23-dimethyl-3,7,15,19-tetraazatricyclo-[19.3.1.19,13]
tetracosa-1(24),-9(25),10,12,21,23-hexaene-25,26-diol] 
dicopper carbonate  terephthalic  methanol 
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_chemical_name_systematic
;
[\m-11,23-dimethyl-3,7,15,19-tetraazatricyclo-[19.3.1.19,13]
tetracosa-1(24),-9(25),10,12,21,23-hexaene-25,26-diol] 
dicopper carbonate terephthalic methanol
;
_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
;
2010-04-27 # Formatted by publCIF
;
_cell_angle_alpha                103.577(5)
_cell_angle_beta                 108.341(5)
_cell_angle_gamma                107.646(5)
_cell_formula_units_Z            2
_cell_length_a                   11.657(5)
_cell_length_b                   12.172(5)
_cell_length_c                   13.318(5)
_cell_measurement_reflns_used    7105
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      1.9
_cell_volume                     1591.4(11)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0149
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9817
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    1.400
_exptl_absorpt_correction_T_max  0.799
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             782
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         7105
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0603P)^2^+0.8553P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1297
_reflns_number_gt                5274
_reflns_number_total             7105
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3036.cff
_cod_data_source_block           mm
_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 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               8102747