A novel one-dimensional zigzag coordination polymer of copper(II) with dimethylglyoxime
Zhang, Bao-Feng; Xie, Cheng-Zhi; Liu, Xuan-Wen; Wang, Xiao-Qing; Wang, Ru-Ji; Shen, Guang-Qiu; Shen, De-Zhong; Acta Crystallographica Section C 60 (2004) m546–m548; doi:10.1107/S0108270104021456

data_2014582
_publ_section_title
;
 A novel one-dimensional zigzag coordination polymer of copper(II) with
 dimethylglyoxime
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m546
_journal_page_last               m548
_journal_paper_doi               10.1107/S0108270104021456
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac
'[Cu4 (C2 H6 N2 O2)2 (C2 H7 N2 O2)2 (C2 H8 N2 O2)2] (Cl O4)2, 2H2 O'
_chemical_formula_moiety         'C12 H21 Cl Cu2 N6 O10, H2 O'
_chemical_formula_sum            'C24 H46 Cl2 Cu4 N12 O22'
_chemical_formula_weight         1179.78
_chemical_name_systematic
;
catena-poly[bis(\m~4~-dimethylglyoximato)bis(\m~2~-
dimethylglyoximato)bis(dimethylglyoxime)tetracopper(II) diperchlorate
dihydrate
;
_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                88.402(5)
_cell_angle_beta                 74.831(4)
_cell_angle_gamma                63.064(4)
_cell_formula_units_Z            1
_cell_length_a                   9.458(3)
_cell_length_b                   10.381(3)
_cell_length_c                   12.838(3)
_cell_measurement_reflns_used    1006
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.52
_cell_volume                     1078.5(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SMART and SAINT? (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL and ORTEPII? (Johnson, 1976)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6254
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        0
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    2.163
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.655
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         4356
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.005P)^2^+2.5P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0929
_reflns_number_gt                3341
_reflns_number_total             4356
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ta1453.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_sg_symbol_H-M      P-1
_cod_database_code               2014582
_cod_database_fobs_code          2014582