Poly[(μ~3~-3,5-dinitrobenzoato-κ^3^<i>O</i>^1^:<i>O</i>^1'^:<i>O</i>^3^)(μ~2~-hydroxido-κ^2^<i>O</i>:<i>O</i>)copper(II)]
Sinha, B.; Dey, G. C.; Sarkar, B.; Roy, A.; Ng, Seik Weng; Tiekink, Edward R. T.; Acta Crystallographica Section E 70 (2014) m112–m113; doi:10.1107/S1600536814004280

data_2239470
_publ_section_title
;
 Poly[(\m~3~-3,5-dinitrobenzoato-\k^3^<i>O</i>^1^:<i>O</i>^1'^:<i>O</i>^3^)(\m~2~-hydroxido-\k^2^<i>O</i>:<i>O</i>)copper(II)]
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m112
_journal_page_last               m113
_journal_paper_doi               10.1107/S1600536814004280
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cu (C7 H3 N2 O6) (O H)]'
_chemical_formula_moiety         'C7 H4 Cu N2 O7'
_chemical_formula_sum            'C7 H4 Cu N2 O7'
_chemical_formula_weight         291.66
_chemical_name_systematic
Poly[(\m~3~-3,5-dinitrobenzoato-\k^3^<i>O</i>^1^:<i>O</i>^1'^:<i>O</i>^3^)(\m~2~-hydroxido-\k^2^<i>O</i>:<i>O</i>)copper(II)]
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                   7.4665(2)
_cell_length_b                   17.7858(5)
_cell_length_c                   6.6821(2)
_cell_measurement_reflns_used    2719
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.1016
_cell_measurement_theta_min      4.9690
_cell_volume                     887.37(4)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg,
2006)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_av_sigmaI/netI    0.0152
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3156
_diffrn_reflns_theta_full        74.27
_diffrn_reflns_theta_max         74.27
_diffrn_reflns_theta_min         4.97
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.866
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.665
_refine_ls_abs_structure_details 'Flack (1983), 360 Friedel pairs'
_refine_ls_abs_structure_Flack   0.06(5)
_refine_ls_extinction_coef       0.0078(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         1324
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0270
_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^)+(0.0617P)^2^+0.2234P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0765
_reflns_number_gt                1318
_reflns_number_total             1324
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5386sup1.cf
_cod_data_source_block           I
_cod_database_code               2239470
_cod_database_fobs_code          2239470