Chloridobis[2-(1,5-dimethyl-1<i>H</i>-pyrazol-3-yl-κ<i>N</i>^2^)-1-methyl-1<i>H</i>-imidazole-κ<i>N</i>^3^]copper(II) chloride methanol hemisolvate tetrahydrate
El Ghayati, Lhoussaine; Tjiou, El Mostafa; El Ammari, Lahcen; Acta Crystallographica Section E 66 (2010) m134–m135; doi:10.1107/S1600536810000048

data_2224899
_publ_section_title
;Chloridobis[2-(1,5-dimethyl-1<i>H</i>-pyrazol-3-yl-\k<i>N</i>^2^)-1-methyl-1<i>H</i>-imidazole-\k<i>N</i>^3^]copper(II)
 chloride methanol hemisolvate tetrahydrate
;
_journal_coeditor_code           CI2996
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m134
_journal_page_last               m135
_journal_paper_doi               10.1107/S1600536810000048
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu Cl (C9 H12 N4)2] Cl, 0.5C H4 O, 4H2 O'
_chemical_formula_moiety
'C18 H24 Cl1 Cu1 N8 +, Cl -, 0.5(C H4 O), 4(H2 O)'
_chemical_formula_sum            'C18.5 H34 Cl2 Cu N8 O4.5'
_chemical_formula_weight         574.98
_chemical_name_systematic
;
Chloridobis[2-(1,5-dimethyl-1<i>H</i>-pyrazol-3-yl-\k<i>N</i>^2^)-1-methyl-
1<i>H</i>-imidazole-\k<i>N</i>^3^]copper(II) chloride methanol hemisolvate
tetrahydrate
;
_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                 100.8830(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5213(3)
_cell_length_b                   15.5386(4)
_cell_length_c                   14.1806(4)
_cell_measurement_reflns_used    4291
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.84
_cell_measurement_theta_min      2.62
_cell_volume                     2709.41(12)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia,1997) and PLATON (Spek, 2009)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 APEXII area-detector'
_diffrn_measurement_method       '\f and \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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            47954
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.74
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.044
_exptl_absorpt_correction_T_max  0.820
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.263
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         7884
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0649P)^2^+0.7437P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1235
_reflns_number_gt                5480
_reflns_number_total             7884
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2996.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        2709.40(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C18.50 H34 Cl2 Cu N8 O4.50'
_cod_database_code               2224899
_cod_database_fobs_code          2224899