Poly[[diaqua[μ~4~-4,4'-carbonylbis(benzene-1,2-dicarboxylato)]bis(dipyrido[3,2-<i>a</i>:2',3'-<i>c</i>]phenazine)dicadmium(II)] monohydrate]
Yuan, Xiao-Huan; Zhang, Wen-Zhi; Chu, Yan-Hui; Acta Crystallographica Section E 64 (2008) m810–m811; doi:10.1107/S1600536808013676

data_2218514
_publ_section_title
;Poly[[diaqua[\m~4~-4,4'-carbonylbis(benzene-1,2-dicarboxylato)]bis(dipyrido[3,2-<i>a</i>:2',3'-<i>c</i>]phenazine)dicadmium(II)]
 monohydrate]
;
_journal_coeditor_code           RZ2212
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m810
_journal_page_last               m811
_journal_paper_doi               10.1107/S1600536808013676
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Cd2 (C17 H6 O9) (C18 H10 N4)2 (H2 O1)2], H2 O'
_chemical_formula_moiety         'C53 H30 Cd2 N8 O11, H2 O'
_chemical_formula_sum            'C53 H32 Cd2 N8 O12'
_chemical_formula_weight         1197.67
_chemical_name_systematic
;
Poly[[diaqua[\m~4~-4,4'-carbonylbis(benzene-1,2-
dicarboxylato)]bis(dipyrido[3,2-a:2',3'-c]phenazine)dicadmium(II)]
monohydrate]
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/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                 102.45(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.698(3)
_cell_length_b                   6.7028(13)
_cell_length_c                   21.428(4)
_cell_measurement_reflns_used    13844
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.01
_cell_volume                     2201.6(8)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0928
_diffrn_reflns_av_sigmaI/netI    0.0775
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20222
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.048
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.843
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5022
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0614P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1254
_reflns_number_gt                3508
_reflns_number_total             5022
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2212.cif
_cod_data_source_block           I
_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:

'_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        2201.7(8)
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               2218514
_cod_database_fobs_code          2218514