A monomeric and a dimeric copper(II) trigonelline adduct with chloride, and a dimeric copper(II) 1-methyl-2-pyrrolecarboxylate adduct with 3-methylpyridine
Nakagawa, Hiroo; Kani, Yoshiyuki; Tsuchimoto, Masanobu; Ohba, Shigeru; Hideaki, Matsushima; Tokii, Tadashi; Acta Crystallographica Section C 55 (1999) 882–886; doi:10.1107/S0108270199001985

data_2008554
_publ_section_title
;
 A monomeric and a dimeric copper(II) trigonelline adduct with
 chloride, and a dimeric copper(II) 1-methyl-2-pyrrolecarboxylate
 adduct with 3-methylpyridine
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              882
_journal_page_last               886
_journal_paper_doi               10.1107/S0108270199001985
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Cu2 Cl2 (C7 H7 N O2)4] Cl2, 8H2 O'
_chemical_formula_moiety         'C28 H28 Cl2 Cu2 N4 O8 2+, 2Cl 1-, 8H2 O'
_chemical_formula_structural
;
(Cu2 (C7 H7 N O2)4 Cl2) 2Cl 8(H2 O)
;
_chemical_formula_sum            'C28 H44 Cl4 Cu2 N4 O16'
_chemical_formula_weight         961.58
_chemical_name_systematic
;
Tetrakis(\m-trigonelline-O,O')-dichlorocopper(II) dichloride octahydrate
;
_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_type_scat_source           IntTabIV
_cell_angle_alpha                99.400(10)
_cell_angle_beta                 109.290(10)
_cell_angle_gamma                75.570(10)
_cell_formula_units_Z            1
_cell_length_a                   10.156(2)
_cell_length_b                   13.883(2)
_cell_length_c                   7.7930(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1000.4(3)
_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       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4848
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        22.6
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.401
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             494
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.99
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   1.48
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3714
_refine_ls_R_factor_obs          .043
_refine_ls_shift/esd_max         0.02
_refine_ls_shift/esd_mean        0.0074
_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         .043
_reflns_number_observed          3714
_reflns_number_total             4586
_reflns_threshold_expression     |F~o~|>3\s(|F~o~|)
_cod_data_source_file            da1057.cif
_cod_data_source_block           II
_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 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 27 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1000.5(2)
_cod_database_code               2008554