<i>catena</i>-Poly[[[1-benzoyl-2-(2-hydroxyethyl)-3-(2-pyridyl)guanidine]chloridocopper(II)] chloride 0.61-hydrate]
Sabino, Jose R.; Cunha, Silvio; Souza, Aparecido R.; Quintino, Michelle P.; Acta Crystallographica Section C 64 (2008) m94–m96; doi:10.1107/S0108270107067042

data_2016465
_publ_section_title
;<i>catena</i>-Poly[[[1-benzoyl-2-(2-hydroxyethyl)-3-(2-pyridyl)guanidine]chloridocopper(II)]
 chloride 0.61-hydrate]
;
_journal_coeditor_code           SU3009
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m94
_journal_page_last               m96
_journal_paper_doi               10.1107/S0108270107067042
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu Cl (C15 H16 N4 O2)] Cl, 0.61H2 O'
_chemical_formula_moiety         'C15 H16 Cl Cu N4 O2 +, Cl -, 0.61(H2 O)'
_chemical_formula_sum            'C15 H17.22 Cl2 Cu N4 O2.61'
_chemical_formula_weight         429.75
_chemical_name_systematic
;
catena-Poly[[[<i>N</i>-benzoyl-<i>N</i>'-(2-hydroxyethyl)-\
<i>N</i>''-(2-pyridyl)guanidine]chloridocopper(II)] chloride 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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 118.116(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.022(3)
_cell_length_b                   9.1140(10)
_cell_length_c                   17.005(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      11
_cell_volume                     3693.8(9)
_computing_cell_refinement       'CAD4-PC (Enraf--Nonius, 1993)'
_computing_data_collection       'CAD4-PC (Enraf--Nonius, 1993)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
'Ortep-3 for Windows (Farrugia, 1997) and Platon (Spek, 2003)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7066
_diffrn_reflns_theta_full        67.89
_diffrn_reflns_theta_max         67.89
_diffrn_reflns_theta_min         3.71
_diffrn_standards_decay_%        6
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.504
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_correction_T_min  0.5935
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'Spek, 2003'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1753
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.69
_refine_ls_extinction_coef       0.00266(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3318
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0946P)^2^+2.8853P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1384
_reflns_number_gt                2952
_reflns_number_total             3318
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su3009.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
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:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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      'C 2/c'
_cod_database_code               2016465
_cod_database_fobs_code          2016465