Di-μ-hypophosphito-bis[(2,2'-bipyridine)copper(II)] nitrate
Breneman, Gary L.; Fields, Michael; Parker, O. Jerry; Acta Crystallographica Section E 58 (2002) m262–m264; doi:10.1107/S160053680200778X

data_2201091
_publ_section_title
;
 Di-\m-hypophosphito-bis[(2,2'-bipyridine)copper(II)] nitrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m262
_journal_page_last               m264
_journal_paper_doi               10.1107/S160053680200778X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Cu2 (H2 P O2)2 (C10 H8 N2)2] (N O3)2'
_chemical_formula_moiety         'C20 H20 Cu2 N6 O10 P2'
_chemical_formula_structural     '(Cu (H2 P O2) (C10 N2 H8))2 (N O3)2'
_chemical_formula_sum            'C20 H20 Cu2 N6 O10 P2'
_chemical_formula_weight         693.450
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source
;
Cromer & Mann (1968)
International Tables for X-ray Crystallography (1974, Vol. IV)
;
_cell_angle_alpha                90
_cell_angle_beta                 108.72(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.727(3)
_cell_length_b                   12.8420(13)
_cell_length_c                   15.209(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      24.857
_cell_measurement_theta_min      19.98
_cell_volume                     1244.4(8)
_computing_cell_refinement       'CAD-4 Manual'
_computing_data_collection       'CAD-4 Manual (Schagen et al., 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL/PC (Siemens , 1990)'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0096
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2251
_diffrn_reflns_theta_full        24.95
_diffrn_reflns_theta_max         24.95
_diffrn_standards_decay_%        1.085
_diffrn_standards_interval_time  167
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    1.907
_exptl_absorpt_correction_T_max  .683
_exptl_absorpt_correction_T_min  .513
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   'MolEN (Fair, 1990)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.283
_refine_ls_extinction_coef       no
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2165
_refine_ls_R_factor_gt           0.0244
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0366P)^2^+0.9392P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0700
_reflns_number_gt                2090
_reflns_number_total             2165
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6121.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 

2019-10-10
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_moiety     'C10 H10 Cu N3 O5 P'
_cod_original_formula_sum        'C10 H10 Cu N3 O5 P'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     346.725
_cod_database_code               2201091
_cod_database_fobs_code          2201091