Second crystal form of dinitrito(1,10-phenanthroline)copper(II)
Breneman, Gary L.; Howald, Carl W.; Parker, O. Jerry; Acta Crystallographica Section E 57 (2001) m286–m287; doi:10.1107/S1600536801007863

data_2200513
_publ_section_title
;
 Second crystal form of dinitrito(1,10-phenanthroline)copper(II)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m286
_journal_page_last               m287
_journal_paper_doi               10.1107/S1600536801007863
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Cu (N O2)2 (C12 H8 N2)]'
_chemical_formula_moiety         'C12 H8 Cu N4 O4'
_chemical_formula_structural     'Cu(N O2)2(C12 H8 N2)'
_chemical_formula_sum            'C12 H8 Cu N4 O4'
_chemical_formula_weight         335.76
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_type_scat_source
;
Cromer and Mann (1968) International Tables for X-ray Crystallography
(1974, Vol. IV)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7730(10)
_cell_length_b                   17.404(2)
_cell_length_c                   7.4400(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      22.88
_cell_measurement_theta_min      20.24
_cell_volume                     1265.5(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Schagen et al., 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL/PC (Siemens, 1990)'
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0186
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1054
_diffrn_reflns_theta_max         23.0
_diffrn_standards_decay_%        .25
_diffrn_standards_interval_time  167
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    1.754
_exptl_absorpt_correction_T_max  .875
_exptl_absorpt_correction_T_min  .445
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(MolEN; Fair, 1990)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .50
_exptl_crystal_size_min          .08
_refine_diff_density_max         .309
_refine_diff_density_min         -.293
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     96
_refine_ls_number_reflns         875
_refine_ls_R_factor_gt           .0369
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0679P)^2^+0.6552] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .109
_reflns_number_gt                813
_reflns_number_total             875
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om6023.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1265.4(3)
_cod_database_code               2200513
_cod_database_fobs_code          2200513