<i>catena</i>-Poly[[tetrakis(μ-propionato-κ^2^<i>O</i>:<i>O</i>')dicopper(II)]-μ-3-pyridylmethanol-κ^2^<i>N</i>:<i>O</i>-[bis(propionato-κ<i>O</i>)bis(3-pyridylmethanol-κ<i>N</i>)copper(II)]-μ-3-pyridylmethanol-κ<i>O</i>:<i>N</i>]
Moncol, Jan; Maroszova, Jaroslava; Melník, Milan; Koman, Marian; Acta Crystallographica Section C 63 (2007) m114–m116; doi:10.1107/S0108270107004386

data_2015835
_publ_section_title
<i>catena</i>-Poly[[tetrakis(\m-propionato-\k^2^<i>O</i>:<i>O</i>')dicopper(II)]-\m-3-pyridylmethanol-\k^2^<i>N</i>:<i>O</i>-[bis(propionato-\k<i>O</i>)bis(3-pyridylmethanol-\k<i>N</i>)copper(II)]-\m-3-pyridylmethanol-\k<i>O</i>:<i>N</i>]
_journal_coeditor_code           BG3026
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m114
_journal_page_last               m116
_journal_paper_doi               10.1107/S0108270107004386
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu3 (C6 H7 N O)4 (C3 H5 O2)6]'
_chemical_formula_moiety         'C42 H58 Cu3 N4 O16'
_chemical_formula_sum            'C42 H58 Cu3 N4 O16'
_chemical_formula_weight         1065.54
_chemical_name_systematic
;
catena-Poly[[tetrakis(\m-propionato-\k^2^O:O')dicopper(II)]-\m-3-
pyridylmethanol-\k^2^N:O-[bis(propionato-\kO)bis(\m-3-pyridylmethanol-
\k^2^N,O)copper(II)]-\m-3-pyridylmethanol-\kO:N]
;
_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           SHELXL97
_cell_angle_alpha                104.27(3)
_cell_angle_beta                 103.99(3)
_cell_angle_gamma                91.10(3)
_cell_formula_units_Z            1
_cell_length_a                   8.194(2)
_cell_length_b                   9.959(2)
_cell_length_c                   15.358(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.62
_cell_measurement_theta_min      5.21
_cell_volume                     1174.4(5)
_computing_cell_refinement       'P2~1~ Software'
_computing_data_collection       'P2~1~ Software (Syntex, 1973)'
_computing_data_reduction        'XP21 (Pavel\<c\'ik, 1993)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and XP in SHELXTL (Sheldrick, 1998)
;
_computing_publication_material  'enCIFer (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Syntex P2~1~'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5808
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         1.41
_diffrn_standards_decay_%        15
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.418
_exptl_absorpt_correction_T_max  0.654
_exptl_absorpt_correction_T_min  0.576
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_meas      1.50
_exptl_crystal_density_method    flotation
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             553
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.699
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         5428
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1030P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1383
_refine_ls_wR_factor_ref         0.1531
_reflns_number_gt                3645
_reflns_number_total             5428
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg3026.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 
;
_cod_original_cell_volume        1174.4(4)
_cod_database_code               2015835
_cod_database_fobs_code          2015835