Crystal structure of poly[aqua(μ3-[2,2′-bipyridine]-3,3′-dicarboxylato-κ4 N,N′:O:O′)zinc(II)] – dimethylformamide (1/1), C15H15N3O6Zn
Kou, Yingying; Ren, Xianghao; Zhang, Junzhi; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 449–450; doi:10.1515/ncrs-2017-0341

data_8106179
_publ_section_title
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 Crystal structure of
 poly[aqua(\m3-[2,2&#x2032;-bipyridine]-3,3&#x2032;-dicarboxylato-\k4
 N,N&#x2032;:O:O&#x2032;)zinc(II)] -- dimethylformamide (1/1),
 C15H15N3O6Zn
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_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              449
_journal_page_last               450
_journal_paper_doi               10.1515/ncrs-2017-0341
_journal_volume                  233
_journal_year                    2018
_chemical_formula_sum            'C15 H15 N3 O6 Zn'
_chemical_formula_weight         398.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 105.368(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.607(6)
_cell_length_b                   13.747(8)
_cell_length_c                   12.754(8)
_cell_measurement_reflns_used    4746
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.2
_cell_volume                     1624.2(17)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'SMART (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXL-2014/7(Sheldrick, 2014)'
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11704
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         27.862
_diffrn_reflns_theta_min         2.222
_exptl_absorpt_coefficient_mu    1.550
_exptl_absorpt_correction_T_max  0.8122
_exptl_absorpt_correction_T_min  0.7895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_description       prism
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3854
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0476P)^2^+0.1773P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1001
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3269
_reflns_number_total             3854
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2017-0341_suppl.cif
_cod_data_source_block           1
_cod_original_cell_volume        1624.2(18)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8106179
_shelx_estimated_absorpt_t_min   0.790
_shelx_estimated_absorpt_t_max   0.812
_shelx_res_checksum              31571
_shelx_hkl_checksum              94327
_publcif_funding_html
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