<i>catena</i>-Poly[[[(3,5-dimethyl-1<i>H</i>-pyrazole)copper(II)]-μ-{<i>N</i>-[1-(2-oxidophenyl)ethylidene]-<small>L</small>-valinato}] methanol monosolvate]
Zhao, Gan-Qing; Li, Xu-Dong; Han, Yong-Jun; Xue, Ling-Wei; Peng, Qin-Long; Acta Crystallographica Section E 67 (2011) m173–m174; doi:10.1107/S1600536811000304

data_2229263
_publ_section_title
;
 <i>catena</i>-Poly[[[(3,5-dimethyl-1<i>H</i>-pyrazole)copper(II)]-\m-{<i>N</i>-[1-(2-oxidophenyl)ethylidene]-<small>L</small>-valinato}]
 methanol monosolvate]
;
_journal_coeditor_code           WM2441
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m173
_journal_page_last               m174
_journal_paper_doi               10.1107/S1600536811000304
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (C13 H15 N O3) (C5 H8 N2)], C H4 O'
_chemical_formula_moiety         'C18 H23 Cu N3 O3, (C H4 O)'
_chemical_formula_sum            'C19 H27 Cu N3 O4'
_chemical_formula_weight         424.98
_chemical_name_systematic
;
<i>catena</i>-Poly[[[(3,5-dimethyl-1<i>H</i>-pyrazole)copper(II)]-\m-
{<i>N</i>-[1-(2-oxidophenyl)ethylidene]-L-valinato}] methanol monosolvate]
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.12(2)
_cell_length_b                   15.44(2)
_cell_length_c                   21.25(3)
_cell_measurement_reflns_used    3320
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.84
_cell_measurement_theta_min      2.33
_cell_volume                     4633(11)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2008)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2008)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  '<i>publCIF</i> (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0705
_diffrn_reflns_av_sigmaI/netI    0.1011
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23421
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.967
_exptl_absorpt_correction_T_max  0.8528
_exptl_absorpt_correction_T_min  0.7940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.311
_refine_ls_abs_structure_details 'Flack (1983), 4318 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.012(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         8496
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1229
_refine_ls_R_factor_gt           0.0544
_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^)+(0.0525P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1297
_reflns_number_gt                4724
_reflns_number_total             8496
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2441.cif
_cod_data_source_block           I
_cod_original_cell_volume        4634(11)
_cod_database_code               2229263