(μ-3-Acetyl-5-carboxylato-4-methylpyrazolido-1:2κ^4^<i>N</i>^2^,<i>O</i>^3^:<i>N</i>^1^,<i>O</i>^5^)-μ-chlorido-tetrapyridine-1κ^2^<i>N</i>,2κ^2^<i>N</i>-chlorido-1κ<i>Cl</i>-dicopper(II) propan-2-ol solvate
Malinkin, Sergey; Penkova, Larisa; Pavlenko, Vadim A.; Haukka, Matti; Fritsky, Igor O.; Acta Crystallographica Section E 65 (2009) m1247–m1248; doi:10.1107/S1600536809038276

data_2223434
_publ_section_title
;(\m-3-Acetyl-5-carboxylato-4-methylpyrazolido-1:2\k^4^<i>N</i>^2^,<i>O</i>^3^:<i>N</i>^1^,<i>O</i>^5^)-\m-chlorido-tetrapyridine-1\k^2^<i>N</i>,2\k^2^<i>N</i>-chlorido-1\k<i>Cl</i>-dicopper(II)
 propan-2-ol solvate
;
_journal_coeditor_code           HY2229
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1247
_journal_page_last               m1248
_journal_paper_doi               10.1107/S1600536809038276
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu2 (C7 H6 N2 O3) Cl2 (C5 H5 N)4], C3 H8 O'
_chemical_formula_moiety         'C27 H26 Cl2 Cu2 N6 O3, C3 H8 O'
_chemical_formula_sum            'C30 H34 Cl2 Cu2 N6 O4'
_chemical_formula_weight         740.61
_chemical_name_systematic
;1:2\k^4^<i>N</i>^2^,<i>O</i>^3^:
<i>N</i>^1^,<i>O</i>^5^)-\m-chlorido-tetrapyridine-1\k^2^<i>N</i>,
2\k^2^<i>N</i>-chlorido-1\k<i>Cl</i>-dicopper(II)
 propan-2-ol solvate
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.2145(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.4130(4)
_cell_length_b                   12.6351(2)
_cell_length_c                   16.5739(4)
_cell_measurement_reflns_used    14278
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      1.00
_cell_volume                     3283.12(13)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans with \k offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            45344
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    1.502
_exptl_absorpt_correction_T_max  0.8321
_exptl_absorpt_correction_T_min  0.7182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green-blue
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.467
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         8719
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0375
_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^)+(0.0362P)^2^+1.5874P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0861
_reflns_number_gt                6355
_reflns_number_total             8719
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            hy2229.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        3283.12(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2223434
_cod_database_fobs_code          2223434