Bis(9-allyl-6-carboxy-9<i>H</i>-carbazole-3-carboxylato-κ^2^<i>O</i>^3^,<i>O</i>^3'^)diaquazinc
Li, Dailin; Acta Crystallographica Section E 68 (2012) m1462–; doi:10.1107/S1600536812045357

data_2237056
_publ_section_title
;
 Bis(9-allyl-6-carboxy-9<i>H</i>-carbazole-3-carboxylato-\k^2^<i>O</i>^3^,<i>O</i>^3'^)diaquazinc
;
_journal_coeditor_code           VN2058
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1462
_journal_paper_doi               10.1107/S1600536812045357
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Zn (C17 H12 N O4)2 (H2 O)2]'
_chemical_formula_moiety         'C34 H28 N2 O10 Zn'
_chemical_formula_sum            'C34 H28 N2 O10 Zn'
_chemical_formula_weight         689.95
_chemical_name_systematic
;Bis(9-allyl-6-carboxy-9<i>H</i>-carbazole-3-carboxylato-
\k^2^<i>O</i>^3^,<i>O</i>^3'^)diaquazinc
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 119.4030(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.8562(18)
_cell_length_b                   5.0491(3)
_cell_length_c                   21.8915(13)
_cell_measurement_reflns_used    3306
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.07
_cell_measurement_theta_min      2.72
_cell_volume                     2971.3(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'<i>XP</i> in <i>SHELXTL</i> and <i>Mercury</i> (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            7758
_diffrn_reflns_theta_full        26.08
_diffrn_reflns_theta_max         26.08
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.893
_exptl_absorpt_correction_T_max  0.8852
_exptl_absorpt_correction_T_min  0.8278
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         2942
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0580P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.1004
_reflns_number_gt                2390
_reflns_number_total             2942
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            vn2058.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2237056
_cod_database_fobs_code          2237056