N4H9Cu7S4: A Hydrazinium-Based Salt with a Layered Cu7S4-Framework
David B. Mitzi; Inorganic Chemistry 46 (2007) 926–931; doi:10.1021/ic0621291

data_4307635
_publ_contact_author_address
;IBM T. J. Watson Research Center
P.O. Box 218
Yorktown Heights, NY  10598
;
_publ_contact_author_email       dmitzi@us.ibm.com
_publ_contact_author_fax         914-945-2141
_publ_contact_author_name        'Dr. David B. Mitzi'
_publ_contact_author_phone       914-945-4176
_publ_section_title
;
N4H9Cu7S4: A Hydrazinium-Based Salt with a Layered Cu7S4-Framework
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              926
_journal_page_last               931
_journal_paper_doi               10.1021/ic0621291
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'N4 H9 Cu7 S4 '
_chemical_formula_sum            'Cu7 H9 N4 S4'
_chemical_formula_weight         638.18
_chemical_name_common            'hydrazinium copper sulfide'
_chemical_name_systematic
;
 ?  hydrazinium copper sulfide
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 99.360(1)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   6.8621(4)
_cell_length_b                   7.9851(4)
_cell_length_c                   10.0983(5)
_cell_measurement_reflns_used    5711
_cell_measurement_temperature    240
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     545.96(5)
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      240
_diffrn_measurement_device       'SMART 1000'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7792
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    14.10
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.882
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             613.91
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.36
_refine_diff_density_min         -1.69
_refine_ls_abs_structure_Flack   0.523(70)
_refine_ls_extinction_coef       219(65)
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   1.79
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         1591
_refine_ls_R_factor_all          0.038
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'calc w=1/(\s^2^(F)+0.0002F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.046
_refine_ls_wR_factor_obs         0.046
_reflns_number_observed          2957
_reflns_number_total             3173
_reflns_observed_criterion       'Inet > 2.5\s(Inet)'
_cod_data_source_file            ic0621291si20061109_033830.cif
_cod_data_source_block           N4H9Cu7S4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'N4 H9 Cu7 S4 '
_cod_database_code               4307635