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_2008553
_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          '[Cu Cl2 (C7 H7 N O2)2]'
_chemical_formula_moiety         'C14 H14 Cl2 Cu N2 O4'
_chemical_formula_structural     'Cu (C7 H7 N O2)2 Cl2'
_chemical_formula_sum            'C14 H14 Cl2 Cu N2 O4'
_chemical_formula_weight         408.73
_chemical_name_systematic
;
Bis(trigonelline)-dichlorocopper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.00
_cell_angle_beta                 104.960(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.4010(10)
_cell_length_b                   10.7040(10)
_cell_length_c                   9.3250(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      15
_cell_measurement_theta_min      14
_cell_volume                     810.12(15)
_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  0.041
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2489
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.697
_exptl_absorpt_correction_T_max  0.834
_exptl_absorpt_correction_T_min  0.539
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             414
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.09
_refine_diff_density_min         -0.55
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.23
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1927
_refine_ls_R_factor_obs          .044
_refine_ls_shift/esd_max         0.03
_refine_ls_shift/esd_mean        0.0059
_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         .045
_reflns_number_observed          1927
_reflns_number_total             2348
_reflns_threshold_expression     |F~o~|>3\s(|F~o~|)
_cod_data_source_file            da1057.cif
_cod_data_source_block           I
_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 12 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        810.1(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2008553