Crystal structure of catena-aquatris(1H-imidazole-N)-(μ-sulfato) copper(II), Cu(H~2~O)(C~3~H~4~N~2~)~3~(SO~4~)
Fu, F.; Guo, J.-X.; Li, D.-S.; Tang, L.; Zhang, M.-L.; Wang, J.-W.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 195–196; doi:

data_8101961
_publ_section_title
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Crystal structure of catena-aquatris(1H-imidazole-N)-(\m-sulfato)
copper(II), Cu(H~2~O)(C~3~H~4~N~2~)~3~(SO~4~)
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_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              195
_journal_page_last               196
_journal_volume                  221
_journal_year                    2006
_chemical_formula_sum            'C9 H14 Cu N6 O5 S'
_chemical_formula_weight         381.86
_chemical_name_systematic
; 
 catena-(aqua-tris(1H-imidazole-N)(\m-sulfato)copper(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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.703(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.723(2)
_cell_length_b                   8.6507(16)
_cell_length_c                   13.839(3)
_cell_measurement_reflns_used    875
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.94
_cell_measurement_theta_min      2.24
_cell_volume                     1402.8(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       phi/omega
_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  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0609
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6897
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    1.741
_exptl_absorpt_correction_T_max  0.9058
_exptl_absorpt_correction_T_min  0.7060
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2495
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0764P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1329
_reflns_number_gt                1631
_reflns_number_total             2495
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1765.cff
_cod_data_source_block           xb0648m
_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.

'_atom_site_refinement_flags' value 'd' changed to 'D'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        1402.8(4)
_cod_original_sg_symbol_H-M      P12(1)/n1
_cod_database_code               8101961