Diaquabis[2'-(4,5-diazafluoren-9-ylidene)picolinohydrazidato-κ^2^<i>N</i>,<i>O</i>]zinc(II) tetrahydrate: a metal–water chain complex containing cyclic water hexamers
Zhi-Feng Li; Chun-Xiang Wang; Chen-Xia Du; Acta Crystallographica Section C 62 (2006) m488–m490; doi:10.1107/S0108270106035359

data_2015615
_publ_section_title
;Diaquabis[2'-(4,5-diazafluoren-9-ylidene)picolinohydrazidato-\k^2^<i>N</i>,<i>O</i>]zinc(II)
 tetrahydrate: a metal--water chain complex containing cyclic water hexamers
;
_journal_coeditor_code           GZ3031
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m488
_journal_page_last               m490
_journal_paper_doi               10.1107/S0108270106035359
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Zn (C17 H10 N5 O)2 (H2 O)2] , 4H2 O'
_chemical_formula_moiety         'C34 H24 N10 O4 Zn , 4H2 O'
_chemical_formula_sum            'C34 H32 N10 O8 Zn'
_chemical_formula_weight         774.09
_chemical_name_systematic
;Diaquabis[2'-(4,5-diazafluoren-9-ylidene)picolinohydrazidato-\k^2^N,O)zinc(II)
tetrahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                74.87(3)
_cell_angle_beta                 75.64(3)
_cell_angle_gamma                68.06(3)
_cell_formula_units_Z            1
_cell_length_a                   7.9310(16)
_cell_length_b                   10.340(2)
_cell_length_c                   11.734(2)
_cell_measurement_reflns_used    96
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.1
_cell_measurement_theta_min      1.8
_cell_volume                     849.4(3)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_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  0.0023
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5042
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.792
_exptl_absorpt_correction_T_max  0.858
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.601
_refine_ls_extinction_coef       0.0010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         3915
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0576
_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^)+(0.1019P)^2^+0.1755P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1179
_reflns_number_gt                2724
_reflns_number_total             3915
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gz3031.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2015615
_cod_database_fobs_code          2015615