A novel three-dimensional copper(II) network <i>via</i> hydrogen bonds: diaquabis[bis(pyrazol-1-yl-κ<i>N</i>^2^)methane]copper(II) diperchlorate
Zhang, Lei; Du, Miao; Tang, Liang-Fu; Leng, Xue-Bing; Wang, Zhi-Hong; Acta Crystallographica Section C 56 (2000) 1210–1212; doi:10.1107/S0108270100009434

data_2011409
_publ_section_title
;
 A novel three-dimensional copper(II) network <i>via</i> hydrogen
 bonds: diaquabis[bis(pyrazol-1-yl-\k<i>N</i>^2^)methane]copper(II)
 diperchlorate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1210
_journal_page_last               1212
_journal_paper_doi               10.1107/S0108270100009434
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Cu (C7 H8 N4)2 (H2 O)2] 2Cl O4'
_chemical_formula_moiety         'C14 H20 Cu N8 O2 , 2Cl O4'
_chemical_formula_sum            'C14 H20 Cl2 Cu N8 O10'
_chemical_formula_weight         594.82
_chemical_name_systematic
;
diaquabis[bis(pyrazol-1-yl-\kN^2^)methane]copper(II) diperchlorate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                109.144(2)
_cell_angle_beta                 101.536(2)
_cell_angle_gamma                114.010(2)
_cell_formula_units_Z            1
_cell_length_a                   8.2210(10)
_cell_length_b                   9.2230(10)
_cell_length_c                   9.4830(10)
_cell_measurement_reflns_used    2357
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.46
_cell_volume                     572.30(11)
_computing_cell_refinement       'SMART 1000 Operation Manual'
_computing_data_collection       'SMART 1000 Operation Manual (Bruker, 1998a)'
_computing_data_reduction        'SAINT (Bruker, 1998b)'
_computing_molecular_graphics    'XP in SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measurement_device       'Bruker SMART 1000'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .014
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2407
_diffrn_reflns_theta_max         25.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 400
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.257
_exptl_absorpt_correction_T_max  .885
_exptl_absorpt_correction_T_min  .787
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             303
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .10
_refine_diff_density_max         .548
_refine_diff_density_min         -.459
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2012
_refine_ls_R_factor_gt           .042
_refine_ls_shift/su_max          .036
_refine_ls_shift/su_mean         .002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0850P)^2^+0.3155P] P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .124
_reflns_number_gt                1771
_reflns_number_total             2012
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            de1144.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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        572.25(12)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        ' C14 H20 Cl2 Cu N8 O10 '
_cod_database_code               2011409
_cod_database_fobs_code          2011409