Crystal structure of aquabis(acrylato-O,O')-(1,10-phenanthroline-N, N')zinc(II) hydrate, Zn(C~3~H~3~O~2~)~2~(H~2~O)(C~12~H~10~N~2~) · H~2~O
Deng, Q.; Jiang, W.-J.; Peng, Z.-S.; Long, Y.-F.; Cai, T.-J.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 287–288; doi:

data_8101982
_publ_section_title
;
Crystal structure of aquabis(acrylato-O,O')-(1,10-phenanthroline-N,
N')zinc(II) hydrate, Zn(C~3~H~3~O~2~)~2~(H~2~O)(C~12~H~10~N~2~) &#x00B7; 
H~2~O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              287
_journal_page_last               288
_journal_volume                  221
_journal_year                    2006
_chemical_formula_structural     '[Zn(C3H3O2)2(H2O)(C12H10N2)2] &#x00B7; H2O'
_chemical_formula_sum            'C18 H18 N2 O6 Zn'
_chemical_formula_weight         423.71
_chemical_name_systematic
; 
aqua-bis(acrylato-O,O')-bis(1,10-phenanthroline-N,N')zinc(II) hydrate
;
_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           SHELXL-97
_cell_angle_alpha                103.144(4)
_cell_angle_beta                 99.428(4)
_cell_angle_gamma                111.743(3)
_cell_formula_units_Z            2
_cell_length_a                   9.2816(7)
_cell_length_b                   10.5205(8)
_cell_length_c                   11.0378(7)
_cell_measurement_reflns_used    8500
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      1.05
_cell_volume                     937.53(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.40
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART APEX CCD II'
_diffrn_measurement_method       omega
_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  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11876
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_count none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.347
_exptl_absorpt_correction_T_max  0.650
_exptl_absorpt_correction_T_min  0.551
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0286
_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^)+(0.0428P)^2^+0.1695P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0800
_reflns_number_gt                4051
_reflns_number_total             4634
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1793.cff
_cod_data_source_block           '[Zn(C12H10N2)(H2O)(C3H3O2)2].H2O'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8101982