<i>catena</i>-Poly[[[diaquacopper(II)]-bis[μ~2~-1,3-bis(1,2,4-triazol-1-yl)propane]] dinitrate monohydrate]
Feng, Wen; Zhao, Xiao-Jun; Yang, En-Cui; Acta Crystallographica Section E 65 (2009) m1198–m1199; doi:10.1107/S1600536809035958

data_2223298
_publ_section_title
;<i>catena</i>-Poly[[[diaquacopper(II)]-bis[\m~2~-1,3-bis(1,2,4-triazol-1-yl)propane]]
 dinitrate monohydrate]
;
_journal_coeditor_code           BT5049
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1198
_journal_page_last               m1199
_journal_paper_doi               10.1107/S1600536809035958
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (C7 H10 N6)2 (H2 O)2] (N O3)2, H2 O'
_chemical_formula_moiety         'C14 H24 Cu N12 O2 2+, 2(N O3 -), H2 O'
_chemical_formula_sum            'C14 H26 Cu N14 O9'
_chemical_formula_weight         598.03
_chemical_name_systematic
;
<i>catena</i>-Poly[[[diaquacopper(II)]-bis[\m~2~-1,3-bis(1,2,4-triazol-1-
yl)propane]] dinitrate 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_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                 91.655(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.177(3)
_cell_length_b                   12.449(3)
_cell_length_c                   17.312(4)
_cell_measurement_reflns_used    3805
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.69
_cell_measurement_theta_min      2.45
_cell_volume                     2407.8(10)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg & Berndt,
1999)
;
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0142
_diffrn_reflns_av_sigmaI/netI    0.0161
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5954
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.984
_exptl_absorpt_correction_T_max  0.8584
_exptl_absorpt_correction_T_min  0.7981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.557
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2115
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0409
_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^)+(0.0519P)^2^+7.1750P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1122
_reflns_number_gt                1874
_reflns_number_total             2115
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bt5049.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:

'_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_cell_volume        2408.0(9)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2223298
_cod_database_fobs_code          2223298