Crystal structure of diaqua-cinnamate-κO-(1,12,15-triaza-3,4:9,10-dibenzo-5,8-dioxacycloheptadecane-κ^3^N,N',N'')nickel(II) cinnamate hydrate, [Ni(H2O)2(C9H7O2)(C20H27N3O2)](C9H7O2) · H2O
Bai, Hong-Ye; Ma, Jian-Fang; Zeitschrift für Kristallographie - New Crystal Structures 226 (2011) 561–; doi:10.1524/ncrs.2011.0250

data_8103210
_publ_section_title
;
 Crystal structure of
 diaqua-cinnamate-\kO-(1,12,15-triaza-3,4:9,10-dibenzo-5,8-dioxacycloheptadecane-\k^3^N,N',N'')nickel(II)
 cinnamate hydrate, [Ni(H2O)2(C9H7O2)(C20H27N3O2)](C9H7O2) &#x00B7; H2O
;
_journal_coden_ASTM              ZKNSFT
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              561
_journal_paper_doi               10.1524/ncrs.2011.0250
_journal_volume                  226
_journal_year                    2011
_chemical_formula_moiety         'C29 H38 N3 Ni O6, C9 H7 O2, H2 O'
_chemical_formula_sum            'C38 H47 N3 Ni O9'
_chemical_formula_weight         748.50
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.082(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.267(2)
_cell_length_b                   12.421(4)
_cell_length_c                   30.146(9)
_cell_measurement_temperature    293(2)
_cell_volume                     3815.1(18)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       '\w scan'
_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  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            34507
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi,T (1995) Program for absorption correction. 
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.314
_exptl_crystal_size_mid          0.304
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8729
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0553
_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^)+(0.0532P)^2^+2.2875P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1427
_reflns_number_gt                5443
_reflns_number_total             8729
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3518.cff
_cod_data_source_block           y
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        3815.4(18)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8103210