Poly[[sesqui[μ~2~-1,4-bis(imidazol-1-ylmethyl)benzene-κ^2^<i>N</i>:<i>N</i>'](carbonato-κ^2^<i>O</i>,<i>O</i>')copper(II)] 1,4-bis(imidazol-1-ylmethyl)benzene hemisolvate pentahydrate]
Dai, Yu-Mei; Tang, En; Huang, Jin-Feng; Yang, Qiu-Yan; Acta Crystallographica Section C 64 (2008) m349–m352; doi:10.1107/S0108270108028722

data_2016814
_publ_section_title
;Poly[[sesqui[\m~2~-1,4-bis(imidazol-1-ylmethyl)benzene-\k^2^<i>N</i>:<i>N</i>'](carbonato-\k^2^<i>O</i>,<i>O</i>')copper(II)]
 1,4-bis(imidazol-1-ylmethyl)benzene hemisolvate pentahydrate]
;
_journal_coeditor_code           HJ3087
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m349
_journal_page_last               m352
_journal_paper_doi               10.1107/S0108270108028722
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Cu (C O3) (C14 H14 N4)1.5] , 0.5C14 H14 N4 , 5H2 O'
_chemical_formula_moiety         'C22 H21 Cu N6 O3 , 0.5C14 H14 N4 , 5H2 O'
_chemical_formula_sum            'C29 H38 Cu N8 O8'
_chemical_formula_weight         690.22
_chemical_name_systematic
;Poly[(carbonato-\k^2^O,O')bis[\m~2~-1,4-bis(imidazol-1-ylmethyl)benzene-\k^2^N:N']copper(II)
1,4-bis(imidazol-1-ylmethyl)benzene
 hemisolvate pentahydrate]
;
_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
_cell_angle_alpha                103.759(15)
_cell_angle_beta                 98.726(12)
_cell_angle_gamma                118.767(9)
_cell_formula_units_Z            2
_cell_length_a                   12.2286(2)
_cell_length_b                   12.4976(7)
_cell_length_c                   12.951
_cell_measurement_reflns_used    3621
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.11
_cell_volume                     1600.8(3)
_computing_cell_refinement       'SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction
'SAINT (Siemens, 1994) and XPREP in SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\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  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12466
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_T_max  .963
_exptl_absorpt_correction_T_min  .875
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             722
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .05
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.600
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         7352
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.707
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0584P)^2^+0.5166P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1197
_reflns_number_gt                5723
_reflns_number_total             7352
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            hj3087.cif
_cod_data_source_block           I
_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:

'_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_sg_symbol_H-M      P-1
_cod_database_code               2016814
_cod_database_fobs_code          2016814