Aqua(3,5-dimethylpyrazole)(<i>N</i>-salicylideneglycinato)copper(II)
Warda, S. A.; Friebel, C.; Sivý, J.; Plesch, G.; Svajlenová, O.; Acta Crystallographica Section C 52 (1996) 2763–2766; doi:10.1107/S0108270196008578

data_2005655
_publ_section_title
;
 Aqua(3,5-dimethylpyrazole)(<i>N</i>-salicylideneglycinato)copper(II)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2763
_journal_page_last               2766
_journal_paper_doi               10.1107/S0108270196008578
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Cu (C9 H7 N1 O2) (C5 H8 N2) (H2 O)]'
_chemical_formula_sum            'C14 H17 Cu N3 O4'
_chemical_formula_weight         354.84
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.308(2)
_cell_length_b                   7.262(1)
_cell_length_c                   22.805(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      24.06
_cell_measurement_theta_min      18.48
_cell_volume                     3032.0(7)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1992)'
_computing_data_reduction        'XCAD-4 (Harms, 1994)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976), MOLGEN (Bari\<ci\<c, 1994)'
_computing_publication_material
'SHELXL93 (Sheldrick, 1993), PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            3524
_diffrn_reflns_theta_max         26.31
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.462
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    none
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.76
_refine_diff_density_min         -0.82
_refine_ls_extinction_coef       0.0035(6)
_refine_ls_extinction_method     'SHELXL93 (Shledrick, 1993)'
_refine_ls_goodness_of_fit_obs   1.076
_refine_ls_hydrogen_treatment    'refall for 5 H atoms'
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3074
_refine_ls_R_factor_obs          0.0472
_refine_ls_shift/esd_max         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;                    1/[\s^2^(F~o~^2^)+(0.0797P)^2^+0.97P] where
P = (F~o~^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_obs         0.1161
_reflns_number_observed          2063
_reflns_number_total             3076
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            mu1236.cif
_cod_data_source_block           mu1236a
_cod_original_cell_volume        3032.0
_cod_database_code               2005655