Three crystal forms of tetrakis(μ<small><sub>2</sub></small>-2-nitrobenzoato-<i>O</i>,<i>O</i>′)-diaqua-di-copper(<small>II</small>)
Zvicka Deutsch; Janice M. Rubin-Preminger; Joel Bernstein; James Y. Becker; CrystEngComm  (2006) 41–50; doi:10.1039/b511326a

data_7203108
_publ_section_title
;
 Three crystal forms of
 tetrakis(\m<small><sub>2</sub></small>-2-nitrobenzoato-<i>O</i>,<i>O</i>&#x2032;)-diaqua-di-copper(<small>II</small>)
;
_journal_name_full               CrystEngComm
_journal_page_first              41
_journal_page_last               50
_journal_paper_doi               10.1039/b511326a
_journal_year                    2006
_chemical_formula_moiety         Cu2(2-NO2C6H4COO)4(H2O)2
_chemical_formula_sum            'C28 H20 Cu2 N4 O18'
_chemical_formula_weight         827.56
_chemical_melting_point          'dehydration at 423K'
_chemical_name_common
Tetrakis(?2-2-nitrobenzoato-O,O?)-diaqua-di-copper(ii)
_chemical_name_systematic
Tetrakis(?2-2-nitrobenzoato-O,O?)-diaqua-di-copper(ii)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/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                 97.101(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.534(2)
_cell_length_b                   13.411(4)
_cell_length_c                   15.404(4)
_cell_measurement_reflns_used    3725
_cell_measurement_temperature    295(2)
_cell_volume                     1544.5(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker SMART 1000K CCD detector'
_diffrn_measurement_method
'Mo K? radiation with a graphite monochromator at 15 sec'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9511
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         5.77
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.471
_exptl_crystal_colour            'emerald green'
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             836
_exptl_crystal_recrystallization_method 'from water at ambient conditions'
_exptl_crystal_size_max          0.77
_exptl_crystal_size_mid          0.58
_exptl_crystal_size_min          0.47
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         3725
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0316
_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^)+(0.0540P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0873
_reflns_number_gt                3043
_reflns_number_total             3725
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b511326a.txt
_cod_data_source_block           form1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7203108