{2-[(2-Carbamoylhydrazin-1-ylidene)methyl-κ^2^<i>N</i>^1^,<i>O</i>]-5-methoxyphenolato-κ<i>O</i>^1^}chloridocopper(II)
Kunnath, Roji J.; Prathapachandra Kurup, M. R.; Ng, Seik Weng; Acta Crystallographica Section E 68 (2012) m1194–; doi:10.1107/S160053681203574X

data_2236725
_publ_section_title
;
 {2-[(2-Carbamoylhydrazin-1-ylidene)methyl-\k^2^<i>N</i>^1^,<i>O</i>]-5-methoxyphenolato-\k<i>O</i>^1^}chloridocopper(II)
;
_journal_coeditor_code           XU5610
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1194
_journal_paper_doi               10.1107/S160053681203574X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (C9 H10 N3 O3) Cl]'
_chemical_formula_moiety         'C9 H10 Cl Cu N3 O3'
_chemical_formula_sum            'C9 H10 Cl Cu N3 O3'
_chemical_formula_weight         307.19
_chemical_name_systematic
;
{2-[(2-Carbamoylhydrazin-1-ylidene)methyl-\k^2^<i>N</i>^1^,<i>O</i>]-
5-methoxyphenolato-\k<i>O</i>^1^}chloridocopper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 102.501(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.8413(6)
_cell_length_b                   14.2791(7)
_cell_length_c                   13.5751(6)
_cell_measurement_reflns_used    5495
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.97
_cell_measurement_theta_min      2.27
_cell_volume                     2240.90(19)
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Kappa APEXII'
_diffrn_measurement_method       '\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  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            20852
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.186
_exptl_absorpt_correction_T_max  0.6689
_exptl_absorpt_correction_T_min  0.5600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.369
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0443P)^2^+2.0625P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1097
_reflns_number_gt                3809
_reflns_number_total             5562
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5610.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2236725
_cod_database_fobs_code          2236725