Copper(II) 2-thiopheneglyoxylate adducts with pyridine derivatives
Nakasa, Kazuyuki; Nakagawa, Hiroo; Kani, Yoshiyuki; Tsuchimoto, Masanobu; Ohba, Shigeru; Acta Crystallographica Section C 55 (1999) 513–517; doi:10.1107/S0108270198016424

data_2008392
_publ_section_title
;
 Copper(II) 2-thiopheneglyoxylate adducts with pyridine derivatives
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              513
_journal_page_last               517
_journal_paper_doi               10.1107/S0108270198016424
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Cu2 (C6 H3 O3 S)4 (C6 H7 N)2], H2 O'
_chemical_formula_moiety         '(C36 H26 Cu2 N2 O12 S4), H2 O'
_chemical_formula_structural     '(Cu (C6 H3 O3 S)2 (C6 H7 N))2 (H2 O)'
_chemical_formula_sum            'C36 H28 Cu2 N2 O13 S4'
_chemical_formula_weight         951.96
_chemical_name_systematic
;
catena-Poly[bis(2-thiopheneglyoxylato-O^1^,O^2^)copper(II)
-\m-(2-thiopheneglyoxylato-O^1^:O^1^,O^2^)-bis(3-methylpyridine)copper(II)
-\m-(2-thiopheneglyoxylato-O^1^,O^2^:O^1^)monohydrate
;
_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_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 118.470(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   20.160(3)
_cell_length_b                   9.000(2)
_cell_length_c                   24.497(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     3907.2(12)
_computing_cell_refinement       'AFC/MSC Diffractometer Control System'
_computing_data_collection
'AFC/MSC Diffractometer Control System (Rigaku Corporation, 1993)'
_computing_data_reduction        'local programs'
_computing_molecular_graphics    CRYSTAN-GM
_computing_publication_material  CRYSTAN-GM
_computing_structure_refinement  CRYSTAN-GM
_computing_structure_solution    'CRYSTAN-GM (Edwards et al., 1996)'
_diffrn_measurement_device_type  'Rigaku AFC-5'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            4934
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.370
_exptl_absorpt_correction_T_max  0.673
_exptl_absorpt_correction_T_min  0.582
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.69
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.643
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3347
_refine_ls_R_factor_obs          0.052
_refine_ls_shift/esd_max         0.03
_refine_ls_shift/esd_mean        0.0039
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.000225F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.050
_reflns_number_observed          3347
_reflns_number_total             4481
_reflns_threshold_expression     '|F~o~| > 3\s(|F~o~|)'
_cod_data_source_file            oa1077.cif
_cod_data_source_block           II
_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 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 30 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2008392