Crystal structure of [1-(4-carboxyphenyl)-5-mercapto-1H-tetrazole]-bis(1,10-phenanthroline)copper(II) perchlorate — methanol (1:1.5), [Cu(C8H5N4O2S)(C12H8N2)2][ClO4] • 1.5CH3OH
Jing Feng; Zeitschrift für Kristallographie - New Crystal Structures 226 (2011) 491–; doi:

data_8103188
_publ_section_title
;
 Crystal structure of
 [1-(4-carboxyphenyl)-5-mercapto-1H-tetrazole]-bis(1,10-phenanthroline)copper(II)
 perchlorate --- methanol (1:1.5), [Cu(C8H5N4O2S)(C12H8N2)2][ClO4]
 &#x2022; 1.5CH3OH
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              491
_journal_volume                  226
_journal_year                    2011
_chemical_formula_sum            'C33.5 H27 Cl Cu N8 O7.5 S'
_chemical_formula_weight         792.68
_chemical_name_systematic
; 
mono(1-(4-carboxyphenyl)-5-mercapto-1H-tetrazole)-bis(1,10-phenanthroline)
copper(II) tetrachlorate---
methanol(1:1.5)[Cu(C~8~H~5~N~4~O~2~S)(C~12~H~8~N~2~)~2~]][ClO~4~].1.5CH~3~OH
;
_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
;
2011-02-12 # Formatted by publCIF
;
_cell_angle_alpha                97.342(5)
_cell_angle_beta                 103.227(6)
_cell_angle_gamma                110.257(7)
_cell_formula_units_Z            2
_cell_length_a                   9.4707(8)
_cell_length_b                   12.4239(8)
_cell_length_c                   16.9518(11)
_cell_measurement_reflns_used    4917
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.3152
_cell_measurement_theta_min      3.0175
_cell_volume                     1774.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0835
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12861
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.811
_exptl_absorpt_correction_T_max  0.9090
_exptl_absorpt_correction_T_min  0.8230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         6235
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0777P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1386
_reflns_number_gt                3743
_reflns_number_total             6235
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            1267-3404.cff
_cod_data_source_block           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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1774.2(2)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C33.50 H27 Cl Cu N8 O7.50 S'
_cod_database_code               8103188