<i>catena</i>-Poly[[[aqua(pyrazino[2,3-<i>f</i>][1,10]phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II)]-μ-isophthalato-κ^2^<i>O</i>:<i>O</i>'] <i>N</i>,<i>N</i>-dimethylformamide solvate monohydrate]
Guang-Bo Che; Zhan-Lin Xu; Ng, Seik Weng; Acta Crystallographica Section E 62 (2006) m3197–m3199; doi:10.1107/S1600536806045107

data_2211616
_publ_section_title
;<i>catena</i>-Poly[[[aqua(pyrazino[2,3-<i>f</i>][1,10]phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II)]-\m-isophthalato-\k^2^<i>O</i>:<i>O</i>']
 <i>N</i>,<i>N</i>-dimethylformamide solvate monohydrate]
;
_journal_coeditor_code           SJ2148
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3197
_journal_page_last               m3199
_journal_paper_doi               10.1107/S1600536806045107
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Cu (C8 H4 O4) (C14 H8 N4) (H2 O)], C3 H7 N O, H2 O'
_chemical_formula_moiety         'C22 H14 Cu N4 O5, C3 H7 N O, H2 O'
_chemical_formula_sum            'C25 H23 Cu N5 O7'
_chemical_formula_weight         569.02
_chemical_name_systematic
;
catena-Poly[[[aqua(pyrazino[2,3-f][1,10]phenanthroline-\k^2^N,N')copper(II)]-
\m-isophthalato-\k^2^O:O'] N,N-dimethylformamide solvate monohydrate]
;
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.237(2)
_cell_length_b                   23.877(6)
_cell_length_c                   13.848(8)
_cell_measurement_reflns_used    14093
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     2392.9(16)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2006)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID IP'
_diffrn_measurement_method       \w
_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  0.052
_diffrn_reflns_av_sigmaI/netI    0.032
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20300
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.3
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.971
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         2810
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.055
_refine_ls_R_factor_gt           0.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0575P)^2^+0.5178P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.100
_refine_ls_wR_factor_ref         0.107
_reflns_number_gt                2138
_reflns_number_total             2810
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2148.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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        2393(2)
_cod_database_code               2211616
_cod_database_fobs_code          2211616