A second polymorph of aqua{4-chloro-2-[(pyridin-2-ylmethyl)iminomethyl]phenolato}copper(II) nitrate monohydrate
Yu, Jing; Acta Crystallographica Section E 68 (2012) m275–; doi:10.1107/S1600536812004564

data_2233964
_publ_section_title
;
 A second polymorph of
 aqua{4-chloro-2-[(pyridin-2-ylmethyl)iminomethyl]phenolato}copper(II)
 nitrate monohydrate
;
_journal_coeditor_code           QM2051
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m275
_journal_paper_doi               10.1107/S1600536812004564
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (C13 H10 Cl N2 O) (H2 O)] N O3, H2 O'
_chemical_formula_moiety         'C13 H12 Cl Cu N2 O2 +, N O3 -, H2 O'
_chemical_formula_sum            'C13 H14 Cl Cu N3 O6'
_chemical_formula_weight         407.26
_chemical_name_systematic
;
aqua{4-chloro-2-[(pyridin-2-ylmethyl)iminomethyl]phenolato}copper(II) nitrate
monohydrate
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.680(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.840(2)
_cell_length_b                   8.815(3)
_cell_length_c                   23.079(3)
_cell_measurement_reflns_used    3984
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.9
_cell_measurement_theta_min      2.5
_cell_volume                     1572.3(7)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_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  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            12290
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.595
_exptl_absorpt_correction_T_max  0.7515
_exptl_absorpt_correction_T_min  0.7204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.479
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         3410
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.000
_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^+0.6690P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                2647
_reflns_number_total             3410
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qm2051.cif
_cod_data_source_block           I
_cod_original_cell_volume        1572.4(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233964
_cod_database_fobs_code          2233964