<i>catena</i>-Poly[[[bis(1<i>H</i>-benzimidazole-κ<i>N</i>^3^)copper(II)]-μ-3-(4-carboxylatophenoxy)propionato-κ^2^<i>O</i>:<i>O</i>'] <i>N</i>,<i>N</i>-dimethylformamide solvate pentahydrate]
Li-Li Kong; Shan Gao; Li-Hua Huo; Ng, Seik Weng; Acta Crystallographica Section E 63 (2007) m3153–m3153; doi:10.1107/S1600536807060096

data_2216359
_publ_section_title
;<i>catena</i>-Poly[[[bis(1<i>H</i>-benzimidazole-\k<i>N</i>^3^)copper(II)]-\m-3-(4-carboxylatophenoxy)propionato-\k^2^<i>O</i>:<i>O</i>']
 <i>N</i>,<i>N</i>-dimethylformamide solvate pentahydrate]
;
_journal_coeditor_code           CI2497
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3153
_journal_page_last               m3153
_journal_paper_doi               10.1107/S1600536807060096
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Cu (C7 H5 N2)2 (C10 H8 O5)], C3 H7 N O, 5H2 O'
_chemical_formula_moiety
'Cu (C7 H5 N2)2 (C10 H8 O5), C3 H7 N O, 5H2 O'
_chemical_formula_sum            'C27 H37 Cu N5 O11'
_chemical_formula_weight         671.16
_chemical_name_systematic
;
<i>catena</i>-Poly[[[bis(1H-benzimidazole-\kN^3^)copper(II)]-\m-
3-(4-carboxylatophenoxy)propionato-\k^2^<i>O</i>:<i>O</i>']
<i>N</i>,<i>N</i>-dimethylformamide solvate pentahydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 102.834(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.179(2)
_cell_length_b                   15.898(2)
_cell_length_c                   16.420(2)
_cell_measurement_reflns_used    12961
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3099.8(7)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\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  0.0581
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23434
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.508
_refine_ls_extinction_coef       0.0080(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5460
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0711
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1404P)^2^+1.2497P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2017
_refine_ls_wR_factor_ref         0.2471
_reflns_number_gt                3293
_reflns_number_total             5460
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2497.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        3099.9(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2216359
_cod_database_fobs_code          2216359