Crystal structure of aqua-bis(1,5-dimethyl-2-phenyl-4-(((E)-4-pyridylmethylene)amino)pyrazolidin-3-one-κN)-(nitrato-κO)-(nitrato-κ2 O,O′)zinc(II), C34H34N10O9Zn
Pang, Haixia; Zou, Xiaoqing; Xu, Baoming; Zhang, Hong; Zeitschrift für Kristallographie - New Crystal Structures 234 (2018) 121–123; doi:10.1515/ncrs-2018-0221

data_8105562
_publ_section_title
;
 Crystal structure of
 aqua-bis(1,5-dimethyl-2-phenyl-4-(((E)-4-pyridylmethylene)amino)pyrazolidin-3-one-\kN)-(nitrato-\kO)-(nitrato-\k2
 O,O&#x2032;)zinc(II), C34H34N10O9Zn
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              121
_journal_page_last               123
_journal_paper_doi               10.1515/ncrs-2018-0221
_journal_volume                  234
_journal_year                    2018
_chemical_formula_moiety         'C34 H34 N10 O9 Zn'
_chemical_formula_sum            'C34 H34 N10 O9 Zn'
_chemical_formula_weight         792.08
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                88.032(2)
_cell_angle_beta                 75.277(2)
_cell_angle_gamma                72.888(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1188(13)
_cell_length_b                   12.9297(16)
_cell_length_c                   15.0668(19)
_cell_measurement_reflns_used    2980
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.20
_cell_measurement_theta_min      2.52
_cell_volume                     1820.4(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2 [2]'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014) [4]'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008) [3]'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12229
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.649
_exptl_absorpt_coefficient_mu    0.743
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_description       block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         6347
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0457P)^2^+1.4282P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1406
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5411
_reflns_number_total             6347
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2018-0221_suppl.cif
_cod_data_source_block           1
_cod_database_code               8105562
_shelx_estimated_absorpt_t_min   0.866
_shelx_estimated_absorpt_t_max   0.929