<i>catena</i>-Poly[[[{1-[(<i>E</i>)-phenyl(pyridin-2-yl-κ<i>N</i>)methylidene]semicarbazidato-κ^2^<i>N</i>^1^,<i>O</i>}copper(II)]-μ-dicyanamido-κ^2^<i>N</i>^1^:<i>N</i>^5^] monohydrate]
Kunnath, Roji J.; Prathapachandra Kurup, M.R.; Ng, Seik Weng; Acta Crystallographica Section E 68 (2012) m1176–; doi:10.1107/S1600536812035283

data_2236716
_publ_section_title
;
 <i>catena</i>-Poly[[[{1-[(<i>E</i>)-phenyl(pyridin-2-yl-\k<i>N</i>)methylidene]semicarbazidato-\k^2^<i>N</i>^1^,<i>O</i>}copper(II)]-\m-dicyanamido-\k^2^<i>N</i>^1^:<i>N</i>^5^]
 monohydrate]
;
_journal_coeditor_code           XU5601
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1176
_journal_paper_doi               10.1107/S1600536812035283
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (C13 H11 N4 O) (C2 N3)], H2 O'
_chemical_formula_moiety         'C15 H11 Cu N7 O1, H2 O'
_chemical_formula_sum            'C15 H13 Cu N7 O2'
_chemical_formula_weight         386.86
_chemical_name_systematic
;
<i>catena</i>-Poly[[[{1-[(<i>E</i>)-phenyl(pyridin-2-yl-
\k<i>N</i>)methylidene]semicarbazidato-\k^2^<i>N</i>^1^,<i>O</i>}copper(II)]-
\m-dicyanamido-\k^2^<i>N</i>^1^:<i>N</i>^5^] monohydrate]
;
_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_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   12.3996(2)
_cell_length_b                   21.0115(4)
_cell_length_c                   26.7059(5)
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.5380
_cell_measurement_theta_min      2.6531
_cell_volume                     6957.8(2)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            110924
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.279
_exptl_absorpt_correction_T_max  0.7840
_exptl_absorpt_correction_T_min  0.6286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prim
_exptl_crystal_F_000             3152
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.456
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7982
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0497
_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^)+(0.0668P)^2^+9.8211P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1664
_reflns_number_gt                5027
_reflns_number_total             7982
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5601.cif
_cod_data_source_block           I
_cod_database_code               2236716
_cod_database_fobs_code          2236716