Crystal structure of the first characterized polymeric copper and sodium complex diaqua-(tris-acetato-κO,O′)(μ2-acetato-κO′′)dinatrium copper(II) monohydrate, C8H18CuNa2O11
Ali, Syed Saeed; Amer, Alanazi; Al-Obaid, Abdul-Rahman M.; Hosten, Eric C.; Betz, Richard; Al-Salem, Huda Salem; Bari, Ahmed; Zeitschrift für Kristallographie - New Crystal Structures 232 (2017) 521–523; doi:10.1515/ncrs-2016-0255

data_8106591
_publ_section_title
;
 Crystal structure of the first characterized polymeric copper and sodium
 complex
 diaqua-(tris-acetato-\kO,O&#x2032;)(\m2-acetato-\kO&#x2032;&#x2032;)dinatrium
 copper(II) monohydrate, C8H18CuNa2O11
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              521
_journal_page_last               523
_journal_paper_doi               10.1515/ncrs-2016-0255
_journal_volume                  232
_journal_year                    2017
_chemical_formula_moiety         'C8 H16 Cu Na2 O10, H2 O'
_chemical_formula_sum            'C8 H18 Cu Na2 O11'
_chemical_formula_weight         399.74
_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'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 97.602(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9625(5)
_cell_length_b                   14.0145(7)
_cell_length_c                   11.3376(6)
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.52
_cell_volume                     1569.04(14)
_computing_cell_refinement       'APEX2 v2011.4-1 [2]'
_computing_data_collection       'Bruker Instrument Service v2011.4.0.0'
_computing_data_reduction        'SAINT V7.68A [2]'
_computing_molecular_graphics    'Ortep-3 for Windows [5]'
_computing_publication_material  'PLATON [6] and MERCURY [7]'
_computing_structure_refinement  'SHELXL-2014/7 [3] and ShelXle [4]'
_computing_structure_solution    'SHELXT-2014/7 [3]'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_av_unetI/netI     0.0117
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22366
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.333
_diffrn_reflns_theta_min         2.523
_exptl_absorpt_coefficient_mu    1.497
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8087
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2008/1 [2]'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.706
_exptl_crystal_size_mid          0.546
_exptl_crystal_size_min          0.232
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3912
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0178
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0249P)^2^+0.5213P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0472
_refine_ls_wR_factor_ref         0.0482
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3628
_reflns_number_total             3912
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2016-0255_suppl.cif
_cod_data_source_block           fa330
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8106591
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.418
_shelx_estimated_absorpt_t_max   0.723
_shelx_res_checksum              47129
_shelx_hkl_checksum              15686