Poly[[bis(4-chlorosalicylato-κ<i>O</i>)copper(II)]-di-μ-3-pyridylmethanol-κ^2^<i>N</i>:<i>O</i>;κ^2^<i>O</i>:<i>N</i>]
Maroszová, Jaroslava; Martiška, Ladislav; Valigura, Dušan; Koman, Marian; Glowiak Tadeusz; Acta Crystallographica Section E 62 (2006) m1164–m1166; doi:10.1107/S1600536806006817

data_2208818
_publ_section_title
Poly[[bis(4-chlorosalicylato-\k<i>O</i>)copper(II)]-di-\m-3-pyridylmethanol-\k^2^<i>N</i>:<i>O</i>;\k^2^<i>O</i>:<i>N</i>]
_journal_coeditor_code           CI2003
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1164
_journal_page_last               m1166
_journal_paper_doi               10.1107/S1600536806006817
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (C7 H4 Cl O3)2 (C6 H7 N O)2]'
_chemical_formula_moiety         'C26 H22 Cl2 Cu  N2 O8'
_chemical_formula_sum            'C26 H22 Cl2 Cu N2 O8'
_chemical_formula_weight         624.91
_chemical_name_systematic
;
Poly[[bis(4-chlorosalicylato-\k<i>O</i>)copper(II)]-di-\m-3-pyridylmethanol-
\k^2^N:O;\k^2^O:N]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.16(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.031(2)
_cell_length_b                   12.815(3)
_cell_length_c                   9.3410(2)
_cell_measurement_reflns_used    5225
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.55
_cell_measurement_theta_min      3.65
_cell_volume                     1280.3(4)
_computing_cell_refinement       'KM-4 CCD System Software'
_computing_data_collection
'KM-4 CCD System Software (Kuma Diffraction, 1998)'
_computing_data_reduction        'KM-4 CCD System Software'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Kuma KM4 CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            8423
_diffrn_reflns_theta_full        28.55
_diffrn_reflns_theta_max         28.55
_diffrn_reflns_theta_min         3.65
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.117
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Parkin <i>et al.</i>,  1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_meas      1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             638.0
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.574
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         3002
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0324
_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^)+(0.0453P)^2^+0.256P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0872
_reflns_number_gt                2536
_reflns_number_total             3002
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2003.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.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (2
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

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.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (2
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C26 H22 Cl2 Cu  N2 O8'
_cod_database_code               2208818