Sodium copper(II) trimesate, [NaCu{C~6~H~3~(COO)~3~}(H~2~O)~4~].2H~2~O, a double-sheet coordination polymer with bridging aqua ligands
Chui, Stephen Sin Yin; Siu, Alvin; Williams, Ian D.; Acta Crystallographica Section C 55 (1999) 194–196; doi:10.1107/S0108270198010944

data_2008194
_publ_section_title
;
 Sodium copper(II) trimesate,
 [NaCu{C~6~H~3~(COO)~3~}(H~2~O)~4~].2H~2~O, a double-sheet coordination
 polymer with bridging aqua ligands
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              194
_journal_page_last               196
_journal_paper_doi               10.1107/S0108270198010944
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Na Cu (C9 H3 O6)3 (H2 O)4], 2H2 O'
_chemical_formula_moiety         'C9 H11 Cu Na O10 , 2(H2 O)'
_chemical_formula_sum            'C9 H15 Cu Na O12'
_chemical_formula_weight         401.74
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 96.060(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.524(2)
_cell_length_b                   11.2210(10)
_cell_length_c                   18.410(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.25
_cell_measurement_theta_min      2.5
_cell_volume                     2778.2(6)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994a)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'XP (Siemens, 1994b)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'SIEMENS P4-RA'
_diffrn_measurement_method       \q/2\q
_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  0.0158
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4085
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.670
_exptl_absorpt_correction_T_max  0.716
_exptl_absorpt_correction_T_min  0.559
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XEMP in XSCANS; Siemens, 1994a)'
_exptl_crystal_colour            turquoise
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.474
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.064
_refine_ls_goodness_of_fit_obs   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         4000
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_restrained_S_obs      1.084
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_obs          0.0317
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0369P)^2^+3.6563P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0848
_refine_ls_wR_factor_obs         0.0788
_reflns_number_observed          3482
_reflns_number_total             4008
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sk1164.cif
_cod_data_source_block           yin18new
_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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0369P)^2^+3.6563P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0369P)^2^+3.6563P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               2008194
_cod_database_fobs_code          2008194